PHA-793887

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Synonyms:	Pha-793887
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 Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily	-	60	-	-	-
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily	-	5	-	-	-
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK7 subfamily	-	10	-	-	-
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK9 subfamily	-	138	-	-	-
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family	-	79	-	-	-
Enzyme Kinase Protein Kinase CMGC protein kinase group	-	10	-	-	-
Enzyme Kinase Protein kinase regulatory subunit	-	5	-	-	-
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

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