PURVALANOL A

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H25ClN6O
Molecular Weight	388.894
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@](CO)(NC1=NC(NC2=CC=CC(Cl)=C2)=C3N=CN(C(C)C)C3=N1)C(C)C

InChI

InChIKey=PMXCMJLOPOFPBT-HNNXBMFYSA-N

InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C19H25ClN6O
Molecular Weight	388.894
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Potency
Cyclin-dependent kinase 1/cyclin B 5 Target ID: CHEMBL2094127 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9677190	Inhibitor 8297	4.0 nM [IC50]
Cyclin-dependent kinase 2/cyclin E 10 Target ID: CHEMBL2094126 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9677190	Inhibitor 8297	35.0 nM [IC50]
Cyclin-dependent kinase 5 8 Target ID: CHEMBL4036 Sources: https://www.ncbi.nlm.nih.gov/pubmed/9677190	Inhibitor 8297	75.0 nM [IC50]

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:31:26 GMT 2023` Edited by `admin` on `Sat Dec 16 11:31:26 GMT 2023`
Record UNII	YP483E75C4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PURVALANOL A

Common Name

English

(R)-PURVALANOL A

Common Name

English

PURVALANOLA

Common Name

English

1-BUTANOL, 2-((6-((3-CHLOROPHENYL)AMINO)-9-(1-METHYLETHYL)-9H-PURIN-2-YL)AMINO)-3-METHYL-, (2R)-

Systematic Name

English

(R)-2-((6-((3-CHLOROPHENYL)AMINO)-9-ISOPROPYL-9H-PURIN-2-YL)AMINO)-3-METHYLBUTAN-1-OL

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID30175553