Details of the Drug

General Information of Drug (ID: DMDJGPC)

• Drug Name: PMID25656651-Compound-31c
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 461.5
  Topological Polar Surface Area (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C25H27N5O4
  IUPAC Name: N-[4-[(2R,4R,4aS,8aR)-4,4a-dihydroxy-2,3,4,5,6,7,8,8a-octahydrochromen-2-yl]pyridin-3-yl]-3-amino-6-phenylpyrazine-2-carboxamide
  Canonical SMILES: C1CC[C@]2([C@@H](C1)O[C@H](C[C@H]2O)C3=C(C=NC=C3)NC(=O)C4=NC(=CN=C4N)C5=CC=CC=C5)O
  InChI: InChI=1S/C25H27N5O4/c26-23-22(29-17(14-28-23)15-6-2-1-3-7-15)24(32)30-18-13-27-11-9-16(18)19-12-20(31)25(33)10-5-4-8-21(25)34-19/h1-3,6-7,9,11,13-14,19-21,31,33H,4-5,8,10,12H2,(H2,26,28)(H,30,32)/t19-,20-,21-,25+/m1/s1
  InChIKey: MHELWFWYAKEXOQ-YCFYUYSTSA-N
• Cross-matching ID:
  PubChem CID: 89534789
  TTD ID: D01UTX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I)	TTIV39N	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]

References

• [1] Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.