General Information of the Compound
Compound ID
CP0457333
Compound Name
1-(3,4-Dimethoxy-phenyl)-3-(3-ethyl-pentanoyl)-4-hydroxy-6,7,8-trimethoxy-naphthalene-2-carboxylic acid methyl ester
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Synonyms
151165-96-7
2-Naphthalenecarboxylic acid, 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7
AC1L4BG3
BDBM50085476
CHEMBL18380
CS-0015040
DTXSID70164724
HY-19298
LS-193177
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate
Methyl-1-(3,4-dimethoxyphenyl)-3-(3-ethylvaleryl)-4-hydroxy-6,7,8-trimethoxy-2-naphthoate
S 8921
S-8921
SCHEMBL1650817
methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
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Structure
Formula
C30H36O9
Molecular Weight
540.609
Canonical SMILES
CCC(CC)CC(=O)c1c(O)c2cc(OC)c(OC)c(OC)c2c(-c2ccc(OC)c(OC)c2)c1C(=O)OC
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InChI
InChI=1S/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3
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InChIKey
QEJQEIIPZKQCNP-UHFFFAOYSA-N
CAS
151165-96-7
Physicochemical Property
logP
6.051
Rotatable Bonds
12
Heavy Atom Count
39
Polar Areas
109.75
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
9
Complexity
39

"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: 153965
SID: 12015193
ChEMBL ID
CHEMBL18380
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: PT03505, Ileal sodium/bile acid cotransporter
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21
 Cell Line Info 
Mesocricetus auratus (Golden hamster)  1
1
IC50 = 2550 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( S-8921 )
Drug Name S-8921
Company Shionogi & Co Ltd
Indication
Hyperlipidaemia
Phase 2
Target(s)
Ileal sodium/bile acid cotransporter (SLC10A2)
 Target Info 
Inhibitor