General Information of the Compound
Compound ID
CP0265891
Compound Name
2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
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Structure
Formula
C21H21N5O2S
Molecular Weight
407.499
Canonical SMILES
Cc1nc(sc1C(=O)NCc1ccccn1)N1CCN(Cc2ccccc2)C1=O
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InChI
InChI=1S/C21H21N5O2S/c1-15-18(19(27)23-13-17-9-5-6-10-22-17)29-20(24-15)26-12-11-25(21(26)28)14-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,23,27)
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InChIKey
VVHLMAQLSWPCHG-UHFFFAOYSA-N
Physicochemical Property
logP
3.21872
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
78.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 25094875
SID: 56414475
ChEMBL ID
CHEMBL3104824
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: PT01587, Stearoyl-CoA desaturase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 158 nM
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