General Information of the Compound
Compound ID
CP0511254
Compound Name
3-[6-(Naphthalene-2-sulfonylamino)-1,2,3,4-tetrahydro-carbazol-9-yl]-propionic acid
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Structure
Formula
C25H24N2O4S
Molecular Weight
448.544
Canonical SMILES
OC(=O)CCn1c2CCCCc2c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc12
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InChI
InChI=1S/C25H24N2O4S/c28-25(29)13-14-27-23-8-4-3-7-21(23)22-16-19(10-12-24(22)27)26-32(30,31)20-11-9-17-5-1-2-6-18(17)15-20/h1-2,5-6,9-12,15-16,26H,3-4,7-8,13-14H2,(H,28,29)
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InChIKey
ADRSGYIJQVGDKH-UHFFFAOYSA-N
Physicochemical Property
logP
4.9488
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
88.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 44390290
ChEMBL ID
CHEMBL361311
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: PT01171, Prostaglandin D2 receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7400 nM
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