General Information of the Compound
Compound ID
CP0478736
Compound Name
(S)-isoindolin-2-yl(5-(methylsulfonyl)-2-(1,1,1-trifluoropropan-2-yloxy)phenyl)methanone
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Structure
Formula
C19H18F3NO4S
Molecular Weight
413.417
Canonical SMILES
C[C@H](Oc1ccc(cc1C(=O)N1Cc2ccccc2C1)S(C)(=O)=O)C(F)(F)F
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InChI
InChI=1S/C19H18F3NO4S/c1-12(19(20,21)22)27-17-8-7-15(28(2,25)26)9-16(17)18(24)23-10-13-5-3-4-6-14(13)11-23/h3-9,12H,10-11H2,1-2H3/t12-/m0/s1
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InChIKey
DREROUCGWXWKPP-LBPRGKRZSA-N
Physicochemical Property
logP
3.5757
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
63.68
Hydrogen Bond Donor Count
0
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: 53326450
ChEMBL ID
CHEMBL1631008
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: PT02185, Sodium- and chloride-dependent glycine transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 2540 nM
   TI
   LI
   LO
   TS
Protein ID: PT01521, Sodium- and chloride-dependent glycine transporter 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 > 30000 nM
   TI
   LI
   LO
   TS