PHA-793887

Search structure
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: MKS45S912B

Structure
InChI Key HUXYBQXJVXOMKX-UHFFFAOYSA-N
Smile CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
InChI
InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H31N5O2
Molecular Weight 361.49
AlogP 2.31
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 81.33
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 26.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cyclin-dependent kinase inhibitor PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - 10 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - 2341 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PHk family
- - 1002 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - 103 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- 60 2565 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- 5 135 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily
- 10 8 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily
- 138 218 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - 444 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family
- 10 135 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CLK family
- - 2184 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 79 12 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - 2330 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family
- - 2330 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 10 12 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 838 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKB subfamily
- - 864 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase YSK subfamily
- - 175 - -
Enzyme Kinase Protein kinase regulatory subunit
- 5 - - -
Enzyme Ligase
- - 3 - -
Enzyme Transferase
- - - - 2.881-8.94
Enzyme
- 10 1002 - 2.881-8.94
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -2.1-20.57
Other cytosolic protein
- 10 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
CAS NUMBER 718630-59-2
ChEBI 91371
ChEMBL CHEMBL1230607
DrugBank DB12686
EPA CompTox DTXSID50222134
FDA SRS MKS45S912B
PDB 889
PubChem 46191454
SureChEMBL SCHEMBL5110328
ZINC ZINC000052509437
CONTENTS