TOZASERTIB

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Synonyms
Status
Molecule Category Free-form
UNII 234335M86K
EPA CompTox DTXSID10213609

Structure

InChI Key GCIKSSRWRFVXBI-UHFFFAOYSA-N
Smiles Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChI
InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N8OS
Molecular Weight 464.6
AlogP 3.5
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 102.07
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Serine/threonine-protein kinase Aurora inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 3
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase GRK subfamily
- - 400 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
- 50.12 - - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO1 subfamily
- - 360-360 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO2 subfamily
- - 250 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase RIO family Atypical protein kinase RIO3 subfamily
- - 600-600 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- - 350-350 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - - 16
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase MELK subfamily
- 420 240-240 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase NuaK subfamily
- - 200-530 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 190 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 15-43 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- - - - 4
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - - - 5-7
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PITSLRE subfamily
- - 260-290 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 230-230 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDKL family
- - 49-350 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase SRPK family
- - 82-680 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 0.24-740 0.5012-7.4 0.37-18 86-100
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - 400-400 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase IKK family
- 6.22 490 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 65-610 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family Other protein kinase Nek11
- - - - 11
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - - - -5--3
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NKF1 family
- - 530 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - 9-9.2 11-11 0
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 310 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase WEE family
- - - - 2
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 51 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase KHS subfamily
- - 53-290 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MST subfamily
- - 200-510 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 82-120 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 81-430 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 260 - -
Enzyme Kinase Protein Kinase STE protein kinase group
- - 53-290 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- 50.12 3-480 30-42 98
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 83-85 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 210-210 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 18-241 28-230 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 500-840 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - 550-860 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- - 276-740 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 190-630 - 81
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 190-630 - 81
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - 360-670 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Musk family
- - 300-300 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 30 4.3-430 30-30 102
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 8.6-28 - 96
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- - 610-610 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 340 61-790 80 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - 350-350 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 270-450 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - 3.162-240 - 95
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - 100-100 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase LZK subfamily
- - 180 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 390-680 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- 208-980 20-300 - -
Enzyme Kinase Protein Kinase
- 0.24-740 4.3-430 0.37-18 86-100
Enzyme Kinase
- 0.24-740 4.3-430 0.37-18 86-100
Membrane receptor
- - 28 - -
Other cytosolic protein
- 50.12 - - 5-7
Unclassified protein
- - - 0.6-35.8 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gallus gallus
- 340 - - -
Homo sapiens
120 0.6-740 0.5012-860 0.37-42 97.4-100
Mus musculus
- 30-980 - - -
Plasmodium falciparum D6
838 - - - -
Xenopus laevis
- 19 - - -

Cross References

Resources Reference
ChEBI 91336
ChEMBL CHEMBL572878
FDA SRS 234335M86K
Guide to Pharmacology 5718
PDB VX6
PubChem 5494449
SureChEMBL SCHEMBL614528
ZINC ZINC000003820040
CONTENTS