Details of the Drug

General Information of Drug (ID: DM0N68L)

• Drug Name: 8-(3-Nitro-phenyl)-6-pyridin-4-ylmethyl-quinoline
• Synonyms: 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline; 159925-31-2; RS-14203; CHEMBL127944; 8-(3-Nitro-phenyl)-6-pyridin-4-ylmethyl-quinoline; 8-(3-nitrophenyl)-6-(4-pyridinylmethyl)Quinoline; ZINC6165; SCHEMBL3698956; DTXSID20431317; XRSKAWJXBDACRF-UHFFFAOYSA-N; 3g58; 3g45; BDBM50092632; AKOS022171718; 4CA-1115; KB-74213; DA-09714; AJ-08271; AX8257760; FT-0733089

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 341.4
  Logarithm of the Partition Coefficient (xlogp); 4.5
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C21H15N3O2
  IUPAC Name: 8-(3-nitrophenyl)-6-(pyridin-4-ylmethyl)quinoline
  Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=C3C(=CC(=C2)CC4=CC=NC=C4)C=CC=N3
  InChI: InChI=1S/C21H15N3O2/c25-24(26)19-5-1-3-17(14-19)20-13-16(11-15-6-9-22-10-7-15)12-18-4-2-8-23-21(18)20/h1-10,12-14H,11H2
  InChIKey: XRSKAWJXBDACRF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9819356
  CAS Number: 159925-31-2
  TTD ID: D0K4HG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_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
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01

References

• [1] Hunting the emesis and efficacy targets of PDE4 inhibitors: identification of the photoaffinity probe 8-(3-azidophenyl)-6- [(4-iodo-1H-1-imidazolyl... J Med Chem. 2000 Oct 19;43(21):3820-3.