General Information of the Compound
Compound ID
CP0364796
Compound Name
2-(((1H-indol-2-yl)methyl)(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)amino)acetic acid
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Structure
Formula
C30H29N3O4
Molecular Weight
495.579
Canonical SMILES
Cc1oc(nc1CCOc1cccc(CN(CC(O)=O)Cc2cc3ccccc3[nH]2)c1)-c1ccccc1
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InChI
InChI=1S/C30H29N3O4/c1-21-27(32-30(37-21)23-9-3-2-4-10-23)14-15-36-26-12-7-8-22(16-26)18-33(20-29(34)35)19-25-17-24-11-5-6-13-28(24)31-25/h2-13,16-17,31H,14-15,18-20H2,1H3,(H,34,35)
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InChIKey
YNXRFWZPBMIXCH-UHFFFAOYSA-N
Physicochemical Property
logP
5.83962
Rotatable Bonds
11
Heavy Atom Count
37
Polar Areas
91.59
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 44441455
ChEMBL ID
CHEMBL396694
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 197 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 246 nM
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 759 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 540 nM