Details of the Drug

General Information of Drug (ID: DM89TXB)

• Drug Name: JTV-605
• Synonyms: CHEMBL430083; BDBM50137940; L001683; Biphenyl-2-carboxylic acid [2-[4-(4-dimethylamino-piperidin-1-yl)-4-oxo-butoxy]-4-(5,6,7,8-tetrahydro-thieno[3,2-b]azepine-4-carbonyl)-phenyl]-amide

Indication

Disease Entry	ICD 11	Status	REF
Dysmenorrhea	GA34.3	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 664.9
  Topological Polar Surface Area (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C39H44N4O4S
  IUPAC Name: N-[2-[4-[4-(dimethylamino)piperidin-1-yl]-4-oxobutoxy]-4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]-2-phenylbenzamide
  Canonical SMILES: CN(C)C1CCN(CC1)C(=O)CCCOC2=C(C=CC(=C2)C(=O)N3CCCCC4=C3C=CS4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
  InChI: InChI=1S/C39H44N4O4S/c1-41(2)30-19-23-42(24-20-30)37(44)16-10-25-47-35-27-29(39(46)43-22-9-8-15-36-34(43)21-26-48-36)17-18-33(35)40-38(45)32-14-7-6-13-31(32)28-11-4-3-5-12-28/h3-7,11-14,17-18,21,26-27,30H,8-10,15-16,19-20,22-25H2,1-2H3,(H,40,45)
  InChIKey: LKUCMBNAHQWPJK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9939929
  TTD ID: D02RDE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_HUMAN	Antagonist	[2]
Vasopressin V2 receptor (V2R)	TTK8R02	V2R_HUMAN	Antagonist	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Dysmenorrhea
• ICD Disease Classification: GA34.3

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vasopressin V1a receptor (V1AR)	DTT	AVPR1A	8.89E-04	-0.12	-0.34

References

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• [3] Design of potent and selective agonists for the human vasopressin V1b receptor based on modifications of [deamino-cys1]arginine vasopressin at position 4. J Med Chem. 2004 Apr 22;47(9):2375-88.
• [4] 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. (Target id: 368).
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• [11] Tetrahydroquinoline sulfonamides as vasopressin 1b receptor antagonists. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6018-22.
• [12] Nonpeptide vasopressin antagonists: a new group of hormone blockers entering the scene. Exp Clin Endocrinol Diabetes. 1999;107(3):157-65.
• [13] Mapping peptide-binding domains of the human V1a vasopressin receptor with a photoactivatable linear peptide antagonist. J Biol Chem. 1997 Oct 17;272(42):26536-44.
• [14] Peptide and non-peptide agonists and antagonists for the vasopressin and oxytocin V1a, V1b, V2 and OT receptors: research tools and potential therapeutic agents. Prog Brain Res. 2008;170:473-512.
• [15] Investigational vasopressin receptor modulators in the pipeline. Expert Opin Investig Drugs. 2009 Aug;18(8):1119-31.
• [16] Discovery of Balovaptan, a Vasopressin 1a Receptor Antagonist for the Treatment of Autism Spectrum Disorder. J Med Chem. 2020 Feb 27;63(4):1511-1525.
• [17] Peptidomimetic C5a receptor antagonists with hydrophobic substitutions at the C-terminus: increased receptor specificity and in vivo activity. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5088-92.