General Information of the Compound
Compound ID
CP0069683
Compound Name
4-[cyclohexylmethyl-[(4-phenylphenyl)methyl]sulfamoyl]benzoic acid
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Structure
Formula
C27H29NO4S
Molecular Weight
463.599
Canonical SMILES
OC(=O)c1ccc(cc1)S(=O)(=O)N(CC1CCCCC1)Cc1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C27H29NO4S/c29-27(30)25-15-17-26(18-16-25)33(31,32)28(19-21-7-3-1-4-8-21)20-22-11-13-24(14-12-22)23-9-5-2-6-10-23/h2,5-6,9-18,21H,1,3-4,7-8,19-20H2,(H,29,30)
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InChIKey
KZIXSLZWMBYEKN-UHFFFAOYSA-N
Physicochemical Property
logP
5.823
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
74.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 72736361
ChEMBL ID
CHEMBL3092283
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 800 nM
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