Details of the Drug

General Information of Drug (ID: DMCMD93)

Drug Name
SSR149415
Synonyms
Nelivaptan; SSR 149415; 439687-69-1; UNII-3TY57MQ4OA; SR-149415; SSR-149415; 3TY57MQ4OA; CHEMBL582857; Nelivaptan [INN]; DSSTox_CID_27358; DSSTox_RID_82294; DSSTox_GSID_47358; GTPL2202; DTXSID7047358; SCHEMBL14517029; MolPort-042-665-640; Tox21_300240; BDBM50299343; ZINC42833251; DB12643; SSR-149,415; NCGC00254222-01; NCGC00247960-01; CAS-439687-69-1; (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide; Nelivaptan; 1-(5-chloro-1-((2,4-dimethoxyphenyl)sulfonyl)-3-(2-methoxyphenyl)-2-oxo-2,3-dihydro-1H-indol-3-yl)-4-hydroxy-N,N-dimethyl-2-pyrrolidinecarboxamide
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Phase 2 [1], [2], [3]
Major depressive disorder 6A70.3 Phase 2 [1], [2], [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 630.1
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)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
Canonical SMILES
CN(C)C(=O)[C@@H]1C[C@H](CN1[C@]2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O
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
InChIKey
NJXZWIIMWNEOGJ-WEWKHQNJSA-N
Cross-matching ID
PubChem CID
9895468
CAS Number
439687-69-1
DrugBank ID
DB12643
TTD ID
D0SY9B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Inhibitor [4]
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Inhibitor [4]
Vasopressin V1b receptor (V1BR) TTL9MHW V1BR_HUMAN Antagonist [3], [4]
Vasopressin V2 receptor (V2R) TTK8R02 V2R_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Anxiety disorder
ICD Disease Classification 6B00-6B0Z
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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