General Information of Drug (ID: DM6J57N)

Drug Name
ABT-670
Synonyms
ABT-670; UNII-4L6071XH2J; CHEMBL219182; 630119-43-6; 4L6071XH2J; GTPL8439; ABT670; SCHEMBL4010523; CTK2B0090; DTXSID30212235; ABT 670; ZINC35075418; BDBM50200050; compound 6b [PMID 17149874]; CS-6805; 3-methyl-n-(1-oxy-3',4',5',6'-tetrahydro-2'h-(2,4'-bipyridine)-1'-ylmethyl)benzamide; HY-19483; 3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide; Benzamide, 3-methyl-N-[[4-(1-oxido-2-pyridinyl)-1-piperidinyl]methyl]-
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) 325.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C19H23N3O2
IUPAC Name
3-methyl-N-[[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]methyl]benzamide
Canonical SMILES
CC1=CC(=CC=C1)C(=O)NCN2CCC(CC2)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C19H23N3O2/c1-15-5-4-6-17(13-15)19(23)20-14-21-11-8-16(9-12-21)18-7-2-3-10-22(18)24/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,20,23)
InChIKey
PUMMPCXNEPHBNN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16094676
CAS Number
630119-43-6
TTD ID
D03VPS

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 [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8439).
2 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.