General Information of the Compound
Compound ID
CP0162813
Compound Name
(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]-pyrrolidine-2-carboxamide
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Synonyms
(2S)-1-[[(2R,3S)-5-CHLORO-3-(2-CHLOROPHENYL)-1-[(3,4-DIMETHOXYPHENYL)SULFONYL]-2,3-DIHYDRO-3-HYDROXY-1H-INDOL-2-YL]CARBONYL]-2-PYRROLIDINECARBOXAMIDE
1-(5-Chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
150375-75-0
2-Pyrrolidinecarboxamide,
C1GL8G6G0O
CHEMBL419667
Relcovaptan
Relcovaptan [INN]
SR 49059
SR-49059
SR49059
UNII-C1GL8G6G0O
[3H]relcovaptan
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Structure
Formula
C28H27Cl2N3O7S
Molecular Weight
620.511
Canonical SMILES
COc1ccc(cc1OC)S(=O)(=O)N1[C@@H](C(=O)N2CCC[C@H]2C(N)=O)[C@](O)(c2cc(Cl)ccc12)c1ccccc1Cl
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InChI
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1
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InChIKey
CEBYCSRFKCEUSW-NAYZPBBASA-N
CAS
150375-75-0
Physicochemical Property
logP
3.3003
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
139.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
41

"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).

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PubChem ID
CID: 60943
SID: 14863085
ChEMBL ID
CHEMBL419667
DrugBank ID
DB13929
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01839, Vasopressin V1a receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  5
1
IC50 = 13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.53 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.7 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 0.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 1.48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000053 COS-7
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  3
1
Ki = 0.19 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.52 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 0.85 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2 nM
Protein ID: PT01648, Vasopressin V2 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 178 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Relcovaptan )
Drug Name Relcovaptan
Target(s)
Vasopressin V1a receptor (V1AR)
 Target Info 
Inhibitor