Details of the Drug

General Information of Drug (ID: DMH9ION)

Drug Name
VFEDEOUBYBLDKN-AAFJCEBUSA-N
Synonyms
CHEMBL1922120; SCHEMBL3853662; VFEDEOUBYBLDKN-AAFJCEBUSA-N; BDBM50358221; (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol; (3RS, 4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol; US8846696, (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-hexan-3-ol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 383.5
Topological Polar Surface Area (xlogp) 3.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H29N7O
IUPAC Name
(4R)-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
Canonical SMILES
CC[C@H](C(CC)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=CC=C3
InChI
InChI=1S/C20H29N7O/c1-5-15(16(28)6-2)24-20-25-18(22-11-14-8-7-9-21-10-14)17-19(26-20)27(12-23-17)13(3)4/h7-10,12-13,15-16,28H,5-6,11H2,1-4H3,(H2,22,24,25,26)/t15-,16?/m1/s1
InChIKey
VFEDEOUBYBLDKN-AAFJCEBUSA-N
Cross-matching ID
PubChem CID
12111409
TTD ID
D00QNV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PRKACA messenger RNA (PRKACA mRNA) TT5U49F KAPCA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Purine derivatives. US8846696.
2 Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry. J Med Chem. 2005 Sep 8;48(18):5613-38. Address;
3 4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
4 Biological evaluation of a multi-targeted small molecule inhibitor of tumor-induced angiogenesis. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1950-3.
5 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.
6 US patent application no. 6,248,586, Antisense modulation of PKA catalytic subunit C-alpha expression.