General Information of the Compound
Compound ID
CP0088062
Compound Name
2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindol-5-yl]acetic acid
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Synonyms
(7-(2,2-Dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl)acetic acid
189198-30-9
198P309
2-[7-(2,2-Dimethylpropanoylamino)-4,6-dimethyl-1-octyl-2,3-dihydroindo L-5-yl]acetic acid
AC1MIXTD
AN-30445
BDBM50263192
CHEMBL478858
CTK0H7032
D874R9PZ9T
DB12971
DTXSID80172315
PACTIMIBE
Pactimibe
Pactimibe [INN:BAN]
SCHEMBL282098
TXIIZHHIOHVWJD-UHFFFAOYSA-N
UNII-D874R9PZ9T
ZINC1545445
[7-(2,2-Dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl]acetic acid
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Structure
Formula
C25H40N2O3
Molecular Weight
416.606
Canonical SMILES
CCCCCCCCN1CCc2c1c(NC(=O)C(C)(C)C)c(C)c(CC(O)=O)c2C
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InChI
InChI=1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
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InChIKey
TXIIZHHIOHVWJD-UHFFFAOYSA-N
CAS
189198-30-9
Physicochemical Property
logP
5.63814
Rotatable Bonds
10
Heavy Atom Count
30
Polar Areas
69.64
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 3081927
SID: 14880081
ChEMBL ID
CHEMBL478858
DrugBank ID
DB12971
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: PT01327, Sterol O-acyltransferase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 1800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 4900 nM
Clinical Information about the Compound
Drug 1 ( PACTIMIBE )
Drug Name PACTIMIBE
Indication
Arteriosclerosis
Phase 2/3
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor