General Information of the Compound
Compound ID
CP0529744
Compound Name
2-[4-(5-chloropyridin-3-yl)phenyl]-2-cyclopentyl-N-[2-methyl-3-[2-(2H-tetrazol-5-yl)ethyl]phenyl]acetamide
    Show/Hide
Structure
Formula
C28H29ClN6O
Molecular Weight
501.034
Canonical SMILES
Cc1c(CCc2nnn[nH]2)cccc1NC(=O)C(C1CCCC1)c1ccc(cc1)-c1cncc(Cl)c1
    Show/Hide
InChI
InChI=1S/C28H29ClN6O/c1-18-19(13-14-26-32-34-35-33-26)7-4-8-25(18)31-28(36)27(21-5-2-3-6-21)22-11-9-20(10-12-22)23-15-24(29)17-30-16-23/h4,7-12,15-17,21,27H,2-3,5-6,13-14H2,1H3,(H,31,36)(H,32,33,34,35)
    Show/Hide
InChIKey
ONMQZPWJGZLLGR-UHFFFAOYSA-N
Physicochemical Property
logP
5.92122
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
96.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 155569147
ChEMBL ID
CHEMBL4593077
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 = 152 nM
   TI
   LI
   LO
   TS