Details of the Drug

General Information of Drug (ID: DM0P4F3)

• Drug Name: PMID25656651-Compound-37a
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 466.8
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C21H18ClF3N4O3
  IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-3-(4-fluoro-1H-pyrazol-5-yl)-4-[(3R)-3-hydroxypyrrolidin-1-yl]benzamide
  Canonical SMILES: C1CN(C[C@@H]1O)C2=C(C=C(C=C2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=C(C=NN4)F
  InChI: InChI=1S/C21H18ClF3N4O3/c22-21(24,25)32-15-4-2-13(3-5-15)27-20(31)12-1-6-18(29-8-7-14(30)11-29)16(9-12)19-17(23)10-26-28-19/h1-6,9-10,14,30H,7-8,11H2,(H,26,28)(H,27,31)/t14-/m1/s1
  InChIKey: XFHOXKYPYFGBCJ-CQSZACIVSA-N
• Cross-matching ID:
  PubChem CID: 72544218
  TTD ID: D0IA4G

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]
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.