BOSUTINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01EA04
UNII 5018V4AEZ0

Structure

InChI Key UBPYILGKFZZVDX-UHFFFAOYSA-N
Smiles COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChI
InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H29Cl2N5O3
Molecular Weight 530.46
AlogP 5.19
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 82.88
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 36.0

Pharmacology

Mechanism of Action Action Reference
Bcr/Abl fusion protein INHIBITOR FDA
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 GEK subfamily
- - 91 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - 360-870 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase MAST family
- - 350 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - 910 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase p70 subfamily
- - 660 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 20 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- - - - 60
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 220 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase QIK subfamily
- - 29-64 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family
- 92 29-64 - 60
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- 184 - - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 490 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PHk family
- - 340 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- - 120 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase unique family
- - 37 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 110-280 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 300-600 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 130-520 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- - 300-600 - 20
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CAMKK family Other protein kinase Meta subfamily
- - 780 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase IKK family
- 471 250 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 1.3-350 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family Other protein kinase Nek11
- - 650 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF4 family
- - 2 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase GCN2 subfamily
- - 270 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PEK family Other protein kinase HRI
- - 630 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family Other protein kinase PLK2
- - 960 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase TLK family
- - 570 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 450-570 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family Other protein kinase WEE1
- - 94-106 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- 133-704 77.5-510 12.7-304 -
Enzyme Kinase Protein Kinase Other protein kinase group
- 133-704 1.3-350 12.7-304 -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family STE protein kinase MEKK2
- - 30-54 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 16-110 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- 0.3-9.9 0.5-15 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- 22 3.2-31 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MST subfamily
- 191 190-370 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- 52 4.7-7 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 340 - 69
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase YSK subfamily
- 3.9 37-900 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- 1 8.2-19 - 56
Enzyme Kinase Protein Kinase STE protein kinase group
- 0.3-9.9 0.5-15 - 56
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 0.5-490 0.029-21 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- 2.7-2.7 29 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- 174-560 52-110 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- 63 32 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 120-140 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 53-491 0.77-390 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- 5.5-8.5 5.8-210 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 134-538 390-570 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- 358-490 330-360 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 32-181 73-520 - 86
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family Tyrosine protein kinase Srm
- - 100 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 0.4-410 0.59-11 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- 52 290 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- 1-282 4.8-200 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 22-27 - - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase IRAK family
- 574 360-600 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LISK family TKL protein kinase LIMK subfamily
- - - - 84
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase LRRK family
- - 500-830 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase HH498 subfamily
- - 170 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase LZK subfamily
- - 480 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 80 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase TAK1 subfamily
- - 100 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - - - 78
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - - - 28
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- 150-200 690 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 2 subfamily
- - 580 - -
Enzyme
- 0.4-410 0.029-21 12.7-304 20
Other cytosolic protein
- 20 - - -
Other nuclear protein
- 150-200 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1-704 0.1-600 12.7-304 50
Mus musculus
- 7.3-200 - - 20
Rattus norvegicus
- 100-490 - - -
Saccharomyces cerevisiae
- 1.2-100 - - -

Target Conservation

Protein: Bcr/Abl fusion protein
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Tyrosine-protein kinase ABL
Description: Tyrosine-protein kinase ABL1
Organism : Homo sapiens
P00519 ENSG00000097007
Protein: Tyrosine-protein kinase Lyn
Description: Tyrosine-protein kinase Lyn
Organism : Homo sapiens
P07948 ENSG00000254087
Protein: Tyrosine-protein kinase HCK
Description: Tyrosine-protein kinase HCK
Organism : Homo sapiens
P08631 ENSG00000101336
Protein: Bcr/Abl fusion protein
Description: Breakpoint cluster region protein
Organism : Homo sapiens
P11274 ENSG00000186716
Protein: Tyrosine-protein kinase SRC
Description: Proto-oncogene tyrosine-protein kinase Src
Organism : Homo sapiens
P12931 ENSG00000197122

Cross References

Resources Reference
ChEBI 39112
ChEMBL CHEMBL288441
DrugBank DB06616
DrugCentral 4359
FDA SRS 5018V4AEZ0
Human Metabolome Database HMDB0240205
Guide to Pharmacology 5710
PDB DB8
PubChem 5328940
SureChEMBL SCHEMBL158390
ZINC ZINC000022448983
CONTENTS