Details of the Drug

General Information of Drug (ID: DM7QIMN)

• Drug Name: PMID25776143-Compound-7
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 597.6
  Topological Polar Surface Area (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C31H38Cl2N6O2
  IUPAC Name: N-[[2-chloro-4-(8-chloro-1-methyl-4,10-dihydropyrazolo[4,3-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]-1-(3,3-dimethylbutyl)piperidine-4-carboxamide
  Canonical SMILES: CC(C)(C)CCN1CCC(CC1)C(=O)NCC2=C(C=C(C=C2)C(=O)N3CC4=C(NC5=C3C=CC(=C5)Cl)N(N=C4)C)Cl
  InChI: InChI=1S/C31H38Cl2N6O2/c1-31(2,3)11-14-38-12-9-20(10-13-38)29(40)34-17-22-6-5-21(15-25(22)33)30(41)39-19-23-18-35-37(4)28(23)36-26-16-24(32)7-8-27(26)39/h5-8,15-16,18,20,36H,9-14,17,19H2,1-4H3,(H,34,40)
  InChIKey: QYCFYRDBJAXOJI-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 135468116
  TTD ID: D01GCI

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	[1]

Molecular Expression Atlas of This Drug

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

• [1] Vasopressin V1a and V1b receptor modulators: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jun;25(6):711-22.
• [2] 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.
• [3] Nonpeptide vasopressin antagonists: a new group of hormone blockers entering the scene. Exp Clin Endocrinol Diabetes. 1999;107(3):157-65.
• [4] 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.
• [5] Acute hemodynamic effects of conivaptan, a dual V(1A) and V(2) vasopressin receptor antagonist, in patients with advanced heart failure. Circulation. 2001 Nov 13;104(20):2417-23.
• [6] 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.
• [7] Investigational vasopressin receptor modulators in the pipeline. Expert Opin Investig Drugs. 2009 Aug;18(8):1119-31.
• [8] The discovery of GSK221149A: a potent and selective oxytocin antagonist. Bioorg Med Chem Lett. 2008 Jan 1;18(1):90-4.
• [9] 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.
• [10] 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.
• [11] Tetrahydroquinoline sulfonamides as vasopressin 1b receptor antagonists. Bioorg Med Chem Lett. 2009 Nov 1;19(21):6018-22.