General Information of the Compound
Compound ID
CP0451057
Compound Name
N-[3-chloro-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-3-methylpyrazole-1-carboxamide
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Structure
Formula
C22H21ClN4O2
Molecular Weight
408.889
Canonical SMILES
Cc1ccn(n1)C(=O)Nc1ccc(C(=O)N2CCCCc3ccccc23)c(Cl)c1
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InChI
InChI=1S/C22H21ClN4O2/c1-15-11-13-27(25-15)22(29)24-17-9-10-18(19(23)14-17)21(28)26-12-5-4-7-16-6-2-3-8-20(16)26/h2-3,6,8-11,13-14H,4-5,7,12H2,1H3,(H,24,29)
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InChIKey
WLSCYTZXIQSDLZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.90822
Rotatable Bonds
2
Heavy Atom Count
29
Polar Areas
67.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 145976595
ChEMBL ID
CHEMBL4205046
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: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 325 nM
   TI
   LI
   LO
   TS
Protein ID: PT01839, Vasopressin V1a receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 19 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 239 nM
   TI
   LI
   LO
   TS
Protein ID: PT01840, Vasopressin V1b receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01648, Vasopressin V2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
EC50 = 4 nM
   TI
   LI
   LO
   TS
2
IC50 = 13 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 38 nM
   TI
   LI
   LO
   TS