Details of the Drug

General Information of Drug (ID: DM0163O)

Drug Name
[3H]nelivaptan
Synonyms [3H]-SSR149415; [3H]SSR149415
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 642.2
Topological Polar Surface Area (xlogp) 3.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C30H32ClN3O8S
IUPAC Name
(2S,4R)-1-[(3R)-1-[2,4-bis(tritritiomethoxy)phenyl]sulfonyl-5-chloro-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
Canonical SMILES
[3H]C([3H])([3H])OC1=CC(=C(C=C1)S(=O)(=O)N2C3=C(C=C(C=C3)Cl)[C@](C2=O)(C4=CC=CC=C4OC)N5C[C@@H](C[C@H]5C(=O)N(C)C)O)OC([3H])([3H])[3H]
InChI
InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1/i3T3,5T3
InChIKey
NJXZWIIMWNEOGJ-KGKCFUOPSA-N
Cross-matching ID
PubChem CID
70692936
TTD ID
D01CSM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Vasopressin V1b receptor (V1BR) TTL9MHW V1BR_HUMAN Antagonist [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
Vasopressin V1b receptor (V1BR) DTT AVPR1B 5.14E-01 -0.03 -0.15
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: 3483).
2 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: 367).
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 New analgesic drugs derived from phencyclidine. J Med Chem. 1981 May;24(5):496-9.
5 The human V3 pituitary vasopressin receptor: ligand binding profile and density-dependent signaling pathways. Endocrinology. 1997 Oct;138(10):4109-22.
6 The discovery of GSK221149A: a potent and selective oxytocin antagonist. Bioorg Med Chem Lett. 2008 Jan 1;18(1):90-4.
7 Novel drugs and therapeutic targets for severe mood disorders. Neuropsychopharmacology. 2008 Aug;33(9):2080-92.
8 The vasopressin Avprlb receptor: Molecular and pharmacological studies. Stress. 2011 January; 14(1): 98-115.
9 Design and synthesis of the first selective agonists for the rat vasopressin V(1b) receptor: based on modifications of deamino-[Cys1]arginine vasop... J Med Chem. 2007 Feb 22;50(4):835-47.