General Information of the Compound
Compound ID
CP0926440
Compound Name
N-(1-(2-(benzyloxy)-5-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl)-tetrahydrofuran-3-carboxamide
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Structure
Formula
C23H24ClN3O3
Molecular Weight
425.916
Canonical SMILES
Cc1cc(NC(=O)C2CCOC2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
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InChI
InChI=1S/C23H24ClN3O3/c1-16-11-22(25-23(28)18-9-10-29-15-18)26-27(16)13-19-12-20(24)7-8-21(19)30-14-17-5-3-2-4-6-17/h2-8,11-12,18H,9-10,13-15H2,1H3,(H,25,26,28)
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InChIKey
NUEXZINQCYNFAO-UHFFFAOYSA-N
Physicochemical Property
logP
4.44722
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
65.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 44448349
ChEMBL ID
CHEMBL403940
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: PT01205, Prostaglandin E2 receptor EP1 subtype
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 39.81 nM
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