General Information of the Compound
Compound ID
CP0204776
Compound Name
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
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Synonyms
243984-11-4
4003AH
A3850
AKOS027250774
AN-16512
BDBM50155929
C15H17ClFNO4S
CHEMBL225157
CS-0408
GTPL9036
H2MZ648C31
HY-11109
KB-80786
MolPort-035-773-739
P111021
Resatorvid
Resatorvid [INN]
SCHEMBL872197
TAK-242
TAK-242 (Resatorvid)
TAK242
UNII-H2MZ648C31
W-5468
ZINC13982410
ethyl (6R)-6-[(2-chloro-4-fluoro-phenyl)sulfamoyl]cyclohexene-1-carboxylate
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
ethyl (6r)-6-[n-(2-chloro-4-fluorophenyl)sulfamoyl]cyclohex-1-ene-1-carboxylate
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Structure
Formula
C15H17ClFNO4S
Molecular Weight
361.822
Canonical SMILES
CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl
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InChI
InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
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InChIKey
LEEIJTHMHDMWLJ-CQSZACIVSA-N
CAS
243984-11-4
Physicochemical Property
logP
3.2628
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
72.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 11703255
SID: 16807910
ChEMBL ID
CHEMBL225157
DrugBank ID
DB05943
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: PT03343, Toll-like receptor 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000870 HEK-Blue Null1-v
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 680 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Resatorvid )
Drug Name Resatorvid
Company Takeda
Indication
Sepsis
Phase 3
Target(s)
Toll-like receptor 4 (TLR4)
 Target Info 
Antagonist