Details of the Drug

General Information of Drug (ID: DMM5XD6)

• Drug Name: A-425444
• Synonyms: CHEMBL219179; A-425444; SCHEMBL4809015; CBDXXUZXRDBOGH-UHFFFAOYSA-N; BDBM50200029; LS-193223; 6-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]pyridin-3-ol; 6-[4-(1H-Benzoimidazole-2-ylmethyl)piperazino]-3-pyridinol

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); 309.4
  Logarithm of the Partition Coefficient (xlogp); 1.9
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C17H19N5O
  IUPAC Name: 6-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]pyridin-3-ol
  Canonical SMILES: C1CN(CCN1CC2=NC3=CC=CC=C3N2)C4=NC=C(C=C4)O
  InChI: InChI=1S/C17H19N5O/c23-13-5-6-17(18-11-13)22-9-7-21(8-10-22)12-16-19-14-3-1-2-4-15(14)20-16/h1-6,11,23H,7-10,12H2,(H,19,20)
  InChIKey: CBDXXUZXRDBOGH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9861462
  TTD ID: D0B0UZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dopamine D4 receptor (D4R)	TTE0A2F	DRD4_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
Dopamine D4 receptor (D4R)	DTT	DRD4	1.90E-01	0.19	0.76

References

• [1] Discovery of 3-methyl-N-(1-oxy-3',4',5',6'-tetrahydro-2'H-[2,4'-bipyridine]-1'-ylmethyl)benzamide (ABT-670), an orally bioavailable dopamine D4 ago... J Med Chem. 2006 Dec 14;49(25):7450-65.