General Information of the Compound
Compound ID
CP0568403
Compound Name
US9290454, 8.2
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Structure
Formula
C32H31F2N3O5S
Molecular Weight
607.679
Canonical SMILES
C[C@@H](NC(=O)c1ccc2c(cc(CCCCC(=O)NS(=O)(=O)C3CC3)n(-c3ccc(F)cc3)c2=O)c1)c1ccc(F)cc1
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InChI
InChI=1S/C32H31F2N3O5S/c1-20(21-6-9-24(33)10-7-21)35-31(39)22-8-17-29-23(18-22)19-27(37(32(29)40)26-13-11-25(34)12-14-26)4-2-3-5-30(38)36-43(41,42)28-15-16-28/h6-14,17-20,28H,2-5,15-16H2,1H3,(H,35,39)(H,36,38)/t20-/m1/s1
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InChIKey
DWNIWJSOUVNQQS-HXUWFJFHSA-N
Physicochemical Property
logP
5.0811
Rotatable Bonds
11
Heavy Atom Count
43
Polar Areas
114.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
43

"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: 90096263
ChEMBL ID
CHEMBL3901367
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 = 15 nM
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   LI
   LO
   TS