Details of the Drug

General Information of Drug (ID: DMSVQMO)

• Drug Name: PMID25656651-Compound-31a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 429.5
  Topological Polar Surface Area (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C24H23N5O3
  IUPAC Name: 3-amino-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]pyridin-3-yl]-6-phenylpyrazine-2-carboxamide
  Canonical SMILES: C=C1[C@H](C[C@H](OC12CC2)C3=C(C=NC=C3)NC(=O)C4=NC(=CN=C4N)C5=CC=CC=C5)O
  InChI: InChI=1S/C24H23N5O3/c1-14-19(30)11-20(32-24(14)8-9-24)16-7-10-26-12-18(16)29-23(31)21-22(25)27-13-17(28-21)15-5-3-2-4-6-15/h2-7,10,12-13,19-20,30H,1,8-9,11H2,(H2,25,27)(H,29,31)/t19-,20-/m0/s1
  InChIKey: WHESOVNDWAKAQI-PMACEKPBSA-N
• Cross-matching ID:
  PubChem CID: 56599744
  TTD ID: D0H3VI

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.