General Information of the Compound
Compound ID
CP0372689
Compound Name
2-[6-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
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Structure
Formula
C20H19FN2O4S
Molecular Weight
402.447
Canonical SMILES
OC(=O)Cn1c2CCCCc2c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc12
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InChI
InChI=1S/C20H19FN2O4S/c21-13-5-8-15(9-6-13)28(26,27)22-14-7-10-19-17(11-14)16-3-1-2-4-18(16)23(19)12-20(24)25/h5-11,22H,1-4,12H2,(H,24,25)
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InChIKey
HXBMBEUWOITCSP-UHFFFAOYSA-N
Physicochemical Property
logP
3.5446
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
88.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 44390242
ChEMBL ID
CHEMBL360288
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)  2
1
Ki = 30 nM
   TI
   LI
   LO
   TS
2
Ki ~ 21000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01819, Thromboxane A2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 20000 nM
   TI
   LI
   LO
   TS