Details of the Drug

General Information of Drug (ID: DMVABXI)

• Drug Name: PMID25656651-Compound-21b
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 564.4
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C25H21IN6O2
  IUPAC Name: 2-iodo-6-methyl-N'-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]benzohydrazide
  Canonical SMILES: CC1=C(C(=CC=C1)I)C(=O)NNC(=O)C2=CC(=C(C=C2)C)NC3=NC=CC(=N3)C4=CN=CC=C4
  InChI: InChI=1S/C25H21IN6O2/c1-15-8-9-17(23(33)31-32-24(34)22-16(2)5-3-7-19(22)26)13-21(15)30-25-28-12-10-20(29-25)18-6-4-11-27-14-18/h3-14H,1-2H3,(H,31,33)(H,32,34)(H,28,29,30)
  InChIKey: KRUFMIXJJSFERC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44227512
  TTD ID: D0XQ5F

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]
Platelet-derived growth factor receptor beta (PDGFRB)	TTI7421	PGFRB_HUMAN	Inhibitor	[1]
Tyrosine-protein kinase Kit (KIT)	TTX41N9	KIT_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosine-protein kinase Kit (KIT)	DTT	KIT	2.06E-01	-0.1	-0.14
Platelet-derived growth factor receptor beta (PDGFRB)	DTT	PDGFRB	5.35E-10	0.36	0.89

References

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