Details of the Drug

General Information of Drug (ID: DMCFNMK)

• Drug Name: NSC-40331
• Synonyms: NSC-40331; 6312-41-0; CHEMBL1165143; DTXSID30676757; NSC40331; 2-(4-(4-(diethylamino)phenylamino)phenyl)-1-phenylethanone, hydrochloride; 2-{4-[4-(Diethylamino)anilino]phenyl}-1-phenylethan-1-one--hydrogen chloride (1/1)

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight; 394.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 8
  Hydrogen Bond Donor Count; 2
  Hydrogen Bond Acceptor Count; 3
• Chemical Identifiers:
  Formula: C24H27ClN2O
  IUPAC Name: 2-[4-[4-(diethylamino)anilino]phenyl]-1-phenylethanone;hydrochloride
  Canonical SMILES: CCN(CC)C1=CC=C(C=C1)NC2=CC=C(C=C2)CC(=O)C3=CC=CC=C3.Cl
  InChI: InChI=1S/C24H26N2O.ClH/c1-3-26(4-2)23-16-14-22(15-17-23)25-21-12-10-19(11-13-21)18-24(27)20-8-6-5-7-9-20;/h5-17,25H,3-4,18H2,1-2H3;1H
  InChIKey: ACVBBILJICBIFG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 46848006
  CAS Number: 6312-41-0
  TTD ID: D0M1TF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholesteryl ester transfer protein (CETP)	TTFQAYR	CETP_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholesteryl ester transfer protein (CETP)	DTT	CETP	8.86E-01	-0.1	-0.6

References

• [1] Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic expl... Eur J Med Chem. 2010 Apr;45(4):1598-617.