General Information of the Compound
Compound ID
CP0178094
Compound Name
N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
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Synonyms
137975-06-5
5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine
C27H29N3O2
CHEMBL420762
Mozavaptan
Mozavaptan [INN]
N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide
N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide
N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide
OPC-31260
OPC31260
Opc 31260
Opc-31260
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Structure
Formula
C27H29N3O2
Molecular Weight
427.548
Canonical SMILES
CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccccc12
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InChI
InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
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InChIKey
WRNXUQJJCIZICJ-UHFFFAOYSA-N
CAS
137975-06-5
Physicochemical Property
logP
5.29062
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
52.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 119369
SID: 14929794
ChEMBL ID
CHEMBL420762
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: 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
IC50 = 500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 9.42 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 9.7 nM
Clinical Information about the Compound
Drug 1 ( Mozavaptan )
Drug Name Mozavaptan
Indication
Hyponatraemia
Approved
Target(s)
Vasopressin V1b receptor (V1BR)
 Target Info 
Inhibitor
Vasopressin V2 receptor (V2R)
 Target Info 
Inhibitor
Vasopressin V1a receptor (V1AR)
 Target Info 
Inhibitor