Details of the Drug

General Information of Drug (ID: DM3Q9OX)

• Drug Name: Deuterated 3-cyanoquinoline derivative 1
• Synonyms: PMID25656651-Compound-45
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 537.1
  Topological Polar Surface Area (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C29H34ClN5O3
  IUPAC Name: 4-(4-chloro-2-cyclopropyl-5-methoxyanilino)-7-[3-[4-(deuteriomethyl)piperazin-1-yl]propoxy]-6-methoxyquinoline-3-carbonitrile
  Canonical SMILES: [2H]CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4C5CC5)Cl)OC)C#N)OC
  InChI: InChI=1S/C29H34ClN5O3/c1-34-8-10-35(11-9-34)7-4-12-38-28-15-24-22(14-27(28)37-3)29(20(17-31)18-32-24)33-25-16-26(36-2)23(30)13-21(25)19-5-6-19/h13-16,18-19H,4-12H2,1-3H3,(H,32,33)/i1D
  InChIKey: YHGWVQSJPYSYIE-MICDWDOJSA-N
• Cross-matching ID:
  PubChem CID: 76283824
  TTD ID: D02VDD

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]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

References

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• [13] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
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