General Information of the Compound
| Compound ID |
CP0195952
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| Compound Name |
(2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulfonyl)-3-(2-methoxyphenyl)-2-oxoindolin-3-yl)-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
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| Synonyms |
Nelivaptan
(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
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
3TY57MQ4OA
439687-69-1
BDBM50299343
CAS-439687-69-1
CHEMBL582857
DB12643
DSSTox_CID_27358
DSSTox_GSID_47358
DSSTox_RID_82294
DTXSID7047358
GTPL2202
MolPort-042-665-640
NCGC00247960-01
NCGC00254222-01
Nelivaptan
Nelivaptan [INN]
SCHEMBL14517029
SR-149415
SSR 149415
SSR-149,415
SSR-149415
SSR149415
Tox21_300240
UNII-3TY57MQ4OA
ZINC42833251
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| Structure |
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| Formula |
C30H32ClN3O8S
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| Molecular Weight |
630.119
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| Canonical SMILES |
COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC
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| 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
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| InChIKey |
NJXZWIIMWNEOGJ-WEWKHQNJSA-N
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| CAS |
439687-69-1
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT03188, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor
Clinical Information about the Compound
Drug 1 ( SSR149415 )
| Drug Name | SSR149415 | ||
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| Company | Sanofi-Aventis | ||
| Indication | |||
| Target(s) |
Vasopressin V1b receptor (V1BR)
Antagonist
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