FEDRATINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01EJ02
UNII 6L1XP550I6
EPA CompTox DTXSID90239483

Structure

InChI Key JOOXLOJCABQBSG-UHFFFAOYSA-N
Smiles Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChI
InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N6O3S
Molecular Weight 524.69
AlogP 4.82
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 108.48
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 37.0

Pharmacology

Mechanism of Action Action Reference
Tyrosine-protein kinase JAK2 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase CRIK subfamily
- - 140 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase GRK subfamily
- - 170 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - 140 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - 360-420 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase ABC1 family Atypical protein kinase ABC1-A subfamily
- - 300 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO1 subfamily
- - 100 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO3 subfamily
- - 91 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase LKB subfamily
- - 310 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase MARK subfamily
- - 300-970 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 34-49 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 39-98 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family
- - 300-970 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- - 300-590 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 1.2-610 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DCAMK1 family
- - 13-870 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 380 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 130-520 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PHk family
- - 330 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - 140 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - 360-420 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase unique family
- - 220 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group
- - 1.2-610 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- - 120 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PCTAIRE
- - 350 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 220-860 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK5
- - 66 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - 200-260 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family
- - 200-260 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase SRPK family
- - 100-170 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- - 100-170 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - 350-490 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - 120-920 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase IKK family
- - 92 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 1.1-35 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family Other protein kinase Nek1
- - 640 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - 120-570 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF1 family
- - 790 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase GCN2 subfamily
- - 100 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - 96-280 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase TTK family
- - 450 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 79-870 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - 390 - -
Enzyme Kinase Protein Kinase Other protein kinase group
- - 1.1-35 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family STE protein kinase MEKK2
- - 580 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 19 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 680 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 760 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 360 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 40-570 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 64-360 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 160-820 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 950 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - 570-580 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 730 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - 280-760 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - 42-220 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - 530 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- - 850 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- 0.75-150 1.1-450 105-405 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- 0.75-150 1.1-450 105-405 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Musk family
- - 800 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 15 4.9-620 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 48 71-150 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- - 600 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - 38-650 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - 490-850 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 700 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - 840 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- - 120-220 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- - 940 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - 870 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase LZK subfamily
- - 590 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 650 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - 410-650 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR1
- - 150 - -
Enzyme Kinase Protein Kinase
- 0.75-150 4.9-620 105-405 -
Enzyme Kinase
- 0.75-150 4.9-620 105-405 -
Epigenetic regulator Reader Bromodomain
- 290-340 164 - -
Membrane receptor
- - 300 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
79 0.75-660 164 105-405 -
Mus musculus
- - - - 24.7-69.8

Target Conservation

Protein: Tyrosine-protein kinase JAK2
Description: Tyrosine-protein kinase JAK2
Organism : Homo sapiens
O60674 ENSG00000096968
Protein: Tyrosine-protein kinase receptor FLT3
Description: Receptor-type tyrosine-protein kinase FLT3
Organism : Homo sapiens
P36888 ENSG00000122025

Cross References

Resources Reference
ChEBI 91408
ChEMBL CHEMBL1287853
DrugBank DB12500
DrugCentral 5347
FDA SRS 6L1XP550I6
Guide to Pharmacology 5716
PDB 2TA
PubChem 16722836
SureChEMBL SCHEMBL263741
ZINC ZINC000019862646
CONTENTS