CYC-116

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Synonyms
Status
Molecule Category Free-form
UNII YAX4981K2D

Structure

InChI Key GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Smiles Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1
InChI
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N6OS
Molecular Weight 368.47
AlogP 3.07
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 89.19
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

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 RSK family AGC protein kinase p70 subfamily
- - - 540 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - - 390-390 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- - - 480-480 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- 19-65 - 8-9.2 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 25.12-88 - 44 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- - - 820 -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 69 - 44 -
Other cytosolic protein
- - - 390-480 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 25.12-775 - 8-9.2 -

Target Conservation

Protein: Vascular endothelial growth factor receptor 2
Description: Vascular endothelial growth factor receptor 2
Organism : Homo sapiens
P35968 ENSG00000128052

Cross References

Resources Reference
ChEMBL CHEMBL482967
FDA SRS YAX4981K2D
PubChem 6420138
SureChEMBL SCHEMBL2074998
ZINC ZINC000003950132
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