General Information of the Compound
Compound ID
CP0373514
Compound Name
4-[4-[[cyclopentyl-(4-methoxyphenyl)sulfonylamino]methyl]-1,3-thiazol-2-yl]benzamide
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Structure
Formula
C23H25N3O4S2
Molecular Weight
471.604
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)N(Cc1csc(n1)-c1ccc(cc1)C(N)=O)C1CCCC1
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InChI
InChI=1S/C23H25N3O4S2/c1-30-20-10-12-21(13-11-20)32(28,29)26(19-4-2-3-5-19)14-18-15-31-23(25-18)17-8-6-16(7-9-17)22(24)27/h6-13,15,19H,2-5,14H2,1H3,(H2,24,27)
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InChIKey
DBHYMGUPNXEPMY-UHFFFAOYSA-N
Physicochemical Property
logP
4.0511
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
102.59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 53316696
ChEMBL ID
CHEMBL1643592
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: PT01840, Vasopressin V1b receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 501.19 nM
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   LI
   LO
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