General Information of the Compound
Compound ID
CP0558816
Compound Name
3-[3-[[2-cyclopentyl-2-(3-phenylphenyl)acetyl]amino]-2-methylphenyl]propanoic acid
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Structure
Formula
C29H31NO3
Molecular Weight
441.571
Canonical SMILES
Cc1c(CCC(O)=O)cccc1NC(=O)C(C1CCCC1)c1cccc(c1)-c1ccccc1
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InChI
InChI=1S/C29H31NO3/c1-20-21(17-18-27(31)32)13-8-16-26(20)30-29(33)28(23-11-5-6-12-23)25-15-7-14-24(19-25)22-9-3-2-4-10-22/h2-4,7-10,13-16,19,23,28H,5-6,11-12,17-18H2,1H3,(H,30,33)(H,31,32)
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InChIKey
QYQCFXNJHLCTBD-UHFFFAOYSA-N
Physicochemical Property
logP
6.59172
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
66.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
33

"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: 155546635
ChEMBL ID
CHEMBL4531470
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 5860 nM
   TI
   LI
   LO
   TS