BMS-387032

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Synonyms
Status
Molecule Category Free-form
UNII 9979I93686
EPA CompTox DTXSID50188100

Structure

InChI Key OUSFTKFNBAZUKL-UHFFFAOYSA-N
Smiles CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
InChI
InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H24N4O2S2
Molecular Weight 380.54
AlogP 3.66
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 80.05
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Cyclin-dependent kinase 2 inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase DAPK family
- - 440-440 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 980-980 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PHk family
- - 460 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 750-750 - -
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 950-950 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 21-480 56-69 38-480 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 340-340 740-740 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 62-184 31-31 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK8 subfamily
- - 950-950 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 4-550 76-76 4 -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PCTAIRE
- - 13-44 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PFTAIRE
- - 690-740 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase PITSLRE subfamily
- - 48-98 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 7.1-7.1 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDKL family
- - 1.7-41 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 410-800 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk1 subfamily
- - 200-340 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - 28-37 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK3
- - 500-500 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK5
- - 650-650 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family
- - 120-120 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase RCK family CMGC protein kinase MAK
- - 150 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 21-480 13-44 38-480 -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 260-260 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase TAO subfamily
- - 620 - -
Enzyme Kinase Protein kinase regulatory subunit
- 340-340 - - -
Enzyme
- 21-480 13-44 38-480 -
Other cytosolic protein
- 4-925 - - -
Unclassified protein
- 62-184 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 4-925 7.1-980 4-925 -
Trypanosoma brucei
- 120 - - -

Target Conservation

Protein: Cyclin-dependent kinase 2
Description: Cyclin-dependent kinase 2
Organism : Homo sapiens
P24941 ENSG00000123374
Protein: Cyclin-dependent kinase 7
Description: Cyclin-dependent kinase 7
Organism : Homo sapiens
P50613 ENSG00000134058
Protein: Cyclin-dependent kinase 9
Description: Cyclin-dependent kinase 9
Organism : Homo sapiens
P50750 ENSG00000136807

Cross References

Resources Reference
ChEBI 91399
ChEMBL CHEMBL296468
DrugBank DB05969
FDA SRS 9979I93686
Guide to Pharmacology 5670
PDB 56H
SureChEMBL SCHEMBL187401
ZINC ZINC000003816409
CONTENTS