General Information of the Compound
Compound ID
CP0079191
Compound Name
2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl)-3-[3-(4-isobutyrylamino-benzyl)-thioureido]-propyl ester
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Structure
Formula
C29H41N3O3S
Molecular Weight
511.732
Canonical SMILES
CC(C)C(=O)Nc1ccc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc1
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InChI
InChI=1S/C29H41N3O3S/c1-19(2)26(33)32-25-12-10-22(11-13-25)16-30-28(36)31-17-24(18-35-27(34)29(5,6)7)15-23-9-8-20(3)21(4)14-23/h8-14,19,24H,15-18H2,1-7H3,(H,32,33)(H2,30,31,36)
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InChIKey
OFEPAITYEMBORC-UHFFFAOYSA-N
Physicochemical Property
logP
5.31024
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
79.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
36

"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: 11103240
SID: 16175731
ChEMBL ID
CHEMBL322286
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 = 1140 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2600 nM