General Information of the Compound
Compound ID
CP0933072
Compound Name
(R)-N-(4-(5-(3-cyano-4-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl)benzenesulfonamide
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Structure
Formula
C27H24N4O4S
Molecular Weight
500.58
Canonical SMILES
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(=O)(=O)c3ccccc3)no2)cc1C#N
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InChI
InChI=1S/C27H24N4O4S/c1-17(2)34-25-14-11-18(15-19(25)16-28)27-29-26(30-35-27)23-10-6-9-22-21(23)12-13-24(22)31-36(32,33)20-7-4-3-5-8-20/h3-11,14-15,17,24,31H,12-13H2,1-2H3/t24-/m1/s1
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InChIKey
KACHMTPJJYUMJG-XMMPIXPASA-N
Physicochemical Property
logP
5.02828
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
118.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 89787324
ChEMBL ID
CHEMBL3957013
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: PT01688, Sphingosine 1-phosphate receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001037 CellSensor CRE-bla CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.5 nM
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