General Information of the Compound
Compound ID
CP0402446
Compound Name
Benzoic acid 2-(4-tert-butyl-benzyl)-3-[3-(4-methanesulfonylamino-3-methoxy-benzyl)-thioureido]-propyl ester
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Structure
Formula
C31H39N3O5S2
Molecular Weight
597.803
Canonical SMILES
COc1cc(CNC(=S)NCC(COC(=O)c2ccccc2)Cc2ccc(cc2)C(C)(C)C)ccc1NS(C)(=O)=O
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InChI
InChI=1S/C31H39N3O5S2/c1-31(2,3)26-14-11-22(12-15-26)17-24(21-39-29(35)25-9-7-6-8-10-25)20-33-30(40)32-19-23-13-16-27(28(18-23)38-4)34-41(5,36)37/h6-16,18,24,34H,17,19-21H2,1-5H3,(H2,32,33,40)
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InChIKey
JBZKRRIUKPZZGP-UHFFFAOYSA-N
Physicochemical Property
logP
5.0442
Rotatable Bonds
12
Heavy Atom Count
41
Polar Areas
105.76
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
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: 11072060
SID: 16140399
ChEMBL ID
CHEMBL107861
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: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 252 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 77.2 nM