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
Structure
3D MOL 2D MOL
#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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.