Details of the Drug

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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 325.4
  Topological Polar Surface Area (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 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] 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.
• [3] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
• [4] Dopamine/serotonin receptor ligands. 9. Oxygen-containing midsized heterocyclic ring systems and nonrigidized analogues. A step toward dopamine D5 ... J Med Chem. 2004 Aug 12;47(17):4155-8.
• [5] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800031127)
• [6] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
• [7] Dopamine D4 receptor involvement in the discriminative stimulus effects in rats of LSD, but not the phenethylamine hallucinogen DOI. Psychopharmacology (Berl). 2009 Apr;203(2):265-77.
• [8] The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.
• [9] Activation of dopamine D4 receptors by ABT-724 induces penile erection in rats. Proc Natl Acad Sci U S A. 2004 April 27; 101(17): 6758-6763.
• [10] Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014237)
• [11] I. NGD 94-1: identification of a novel, high-affinity antagonist at the human dopamine D4 receptor. J Pharmacol Exp Ther. 1997 Aug;282(2):1011-9.