General Information of the Compound
Compound ID
CP0490717
Compound Name
3-(4-tert-butylbenzoyl)-2-(3-fluorophenyl)-N-(pyridin-2-ylmethyl)thiazolidine-4-carboxamide
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Structure
Formula
C27H28FN3O2S
Molecular Weight
477.605
Canonical SMILES
CC(C)(C)c1ccc(cc1)C(=O)N1C(CSC1c1cccc(F)c1)C(=O)NCc1ccccn1
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InChI
InChI=1S/C27H28FN3O2S/c1-27(2,3)20-12-10-18(11-13-20)25(33)31-23(24(32)30-16-22-9-4-5-14-29-22)17-34-26(31)19-7-6-8-21(28)15-19/h4-15,23,26H,16-17H2,1-3H3,(H,30,32)
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InChIKey
WAUKAQAVXNKWTO-UHFFFAOYSA-N
Physicochemical Property
logP
5.091
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
62.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 4297602
ChEMBL ID
CHEMBL555869
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7490 nM
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   LI
   LO
   TS