General Information of the Compound
Compound ID
CP0039355
Compound Name
3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isopropyl-1H-indol-2-yl)-2,2-dimethylpropanoic acid
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Synonyms
080626SQ8C
118414-82-7
1H-Indole-2-propanoic acid, 1-[(4-chlorophenyl)methyl]-3-[(1,1-dimethylethyl)thio]-Alpha,Alpha-dimethyl-5-(1-methylethyl)- [CAS]
3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-1H-indol-2-yl)-2,2-dimethylpropanoic acid
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
CHEBI:75390
CHEMBL29097
L 663536
L-663,536
L-663536
MK 886
MK-886
MK-886 (L-663,536)
MK886
QAOAOVKBIIKRNL-UHFFFAOYSA-N
SMR000466278
UNII-080626SQ8C
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Structure
Formula
C27H34ClNO2S
Molecular Weight
472.094
Canonical SMILES
CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
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InChI
InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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InChIKey
QAOAOVKBIIKRNL-UHFFFAOYSA-N
Physicochemical Property
logP
8.0103
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
42.23
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
32

"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: 3651377
SID: 14858675
ChEMBL ID
CHEMBL29097
DrugBank ID
DB16739
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: PT05648, Macrophage-expressed gene 1 protein
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 90 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 90 nM
2 IC50 > 10 nM
Protein ID: PT02025, Prostaglandin E synthase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549
 Cell Line Info 
Homo sapiens (Human)  4
1
IC50 = 2000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 2100 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 2400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
IC50 = 2500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1300 nM
2 IC50 = 1600 nM
3 IC50 = 2400 nM
4 IC50 = 3900 nM
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast]
 Cell Line Info 
Mus musculus (Mouse)  1
1
Potency = 5211.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MK-886 )
Drug Name MK-886
Indication
Asthma
Discontinued in Phase 2
Target(s)
Arachidonate 5-lipoxygenase (5-LOX)
 Target Info 
Modulator