Details of the Drug

General Information of Drug (ID: DM2L83Y)

• Drug Name: AGGGWZCOULSEER-PYUWXLGESA-N
• Synonyms: CHEMBL1922121; SCHEMBL3858001; AGGGWZCOULSEER-PYUWXLGESA-N; BDBM50358222; (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol; US8846696, (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol; (3RS, 4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 397.5
  Topological Polar Surface Area (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C21H31N7O
  IUPAC Name: (4R)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
  Canonical SMILES: CC[C@H](C(C(C)C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=CC=C3
  InChI: InChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18?/m1/s1
  InChIKey: AGGGWZCOULSEER-PYUWXLGESA-N
• Cross-matching ID:
  PubChem CID: 12111411
  TTD ID: D0B6VY

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]

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.