General Information of the Compound
Compound ID
CP0271427
Compound Name
US10550091, No. LC-26
    Show/Hide
Structure
Formula
C23H27N3O4S
Molecular Weight
441.553
Canonical SMILES
COc1cc(C(C)=O)c(C)cc1-n1nnc(c1C)S(=O)(=O)c1ccc(cc1)C(C)(C)C
    Show/Hide
InChI
InChI=1S/C23H27N3O4S/c1-14-12-20(21(30-7)13-19(14)16(3)27)26-15(2)22(24-25-26)31(28,29)18-10-8-17(9-11-18)23(4,5)6/h8-13H,1-7H3
    Show/Hide
InChIKey
RTPVFHLNGWTLNH-UHFFFAOYSA-N
Physicochemical Property
logP
4.22564
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
91.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 130471923
ChEMBL ID
CHEMBL4859334
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: PT01552, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  2
1
EC50 = 400 nM
   TI
   LI
   LO
   TS
2
IC50 = 9000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1400 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 = 16500 nM
   TI
   LI
   LO
   TS