General Information of the Compound
Compound ID
CP0060756
Compound Name
3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
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Synonyms
2055536-64-4
3-[(2S)-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
BCP28882
CS-7496
Cintirorgon
Cintirorgon [INN]
EX-A2635
GTPL10045
HY-104037
LPN433P0EA
LYC 55716
LYC-55716
LYC55716
SCHEMBL18302870
UNII-LPN433P0EA
cintirorgon (proposed INN)
compound 32J [WO2016201225A1]
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Structure
Formula
C27H23F6NO6S
Molecular Weight
603.537
Canonical SMILES
CC(C)(C[C@H]1CN(c2cc(ccc2O1)-c1cc(F)cc(OC(F)F)c1)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(O)=O
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InChI
InChI=1S/C27H23F6NO6S/c1-26(2,24(35)36)13-20-14-34(41(37,38)21-5-3-4-17(11-21)27(31,32)33)22-10-15(6-7-23(22)39-20)16-8-18(28)12-19(9-16)40-25(29)30/h3-12,20,25H,13-14H2,1-2H3,(H,35,36)/t20-/m0/s1
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InChIKey
GULSIMHVQYBADX-FQEVSTJZSA-N
Physicochemical Property
logP
6.5701
Rotatable Bonds
8
Heavy Atom Count
41
Polar Areas
93.14
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
41

"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: 124126348
ChEMBL ID
CHEMBL4472508
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: PT02663, Nuclear receptor ROR-gamma
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
EC50 = 13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 102 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 120 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 30 nM
2 EC50 = 30.1 nM
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 8000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LYC-55716 )
Drug Name LYC-55716
Company Lycera Ann Arbor, MI
Indication
Solid tumour/cancer
Phase 2
Non-small-cell lung cancer
Phase 2
Target(s)
Nuclear receptor ROR-gamma (RORG)
 Target Info 
Agonist