General Information of the Compound
Compound ID
CP0063657
Compound Name
BDBM50443972
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Structure
Formula
C22H21NO5S
Molecular Weight
411.479
Canonical SMILES
COc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(cc2)C(O)=O)cc1
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InChI
InChI=1S/C22H21NO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
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InChIKey
MOCKCIARDSIELI-UHFFFAOYSA-N
Physicochemical Property
logP
3.7845
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
83.91
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 3170441
SID: 57413209
ChEMBL ID
CHEMBL3092287
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 = 13800 nM
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