General Information of the Compound
Compound ID
CP0270601
Compound Name
(S)-2-(3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
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Structure
Formula
C27H26N2O5
Molecular Weight
458.514
Canonical SMILES
COc1ccc(cc1)C(=O)c1c(C)n(Cc2cccc(O[C@@H](C)C(O)=O)c2)c2nc(C)ccc12
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InChI
InChI=1S/C27H26N2O5/c1-16-8-13-23-24(25(30)20-9-11-21(33-4)12-10-20)17(2)29(26(23)28-16)15-19-6-5-7-22(14-19)34-18(3)27(31)32/h5-14,18H,15H2,1-4H3,(H,31,32)/t18-/m0/s1
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InChIKey
JJDKIMFXBUCKOH-SFHVURJKSA-N
Physicochemical Property
logP
4.79294
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
90.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 25165560
SID: 57271303
ChEMBL ID
CHEMBL510180
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: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000880 COS Chlorocebus aethiops (Green monkey)  1
1
EC50 = 9 nM
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