Details of the Drug

General Information of Drug (ID: DMRZA6G)

Drug Name
S-8921
Synonyms
S-8921; 151165-96-7; S 8921; CHEMBL18380; Methyl-1-(3,4-dimethoxyphenyl)-3-(3-ethylvaleryl)-4-hydroxy-6,7,8-trimethoxy-2-naphthoate; AC1L4BG3; SCHEMBL1650817; DTXSID70164724; BDBM50085476; Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate; HY-19298; LS-193177; CS-0015040; methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate; 2-Naphthalenecarboxylic acid, 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7
Indication
Disease Entry ICD 11 Status REF
Hyperlipidaemia 5C80 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 540.6
Logarithm of the Partition Coefficient (xlogp) 6.7
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C30H36O9
IUPAC Name
methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
Canonical SMILES
CCC(CC)CC(=O)C1=C(C2=CC(=C(C(=C2C(=C1C(=O)OC)C3=CC(=C(C=C3)OC)OC)OC)OC)OC)O
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
InChIKey
QEJQEIIPZKQCNP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
153965
ChEBI ID
CHEMBL18380
CAS Number
151165-96-7
TTD ID
D02FEV
VARIDT ID
DR01061
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ileal sodium/bile acid cotransporter (SLC10A2) TTPI1M5 NTCP2_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Hyperlipidaemia
ICD Disease Classification 5C80
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Ileal sodium/bile acid cotransporter (SLC10A2) DTT SLC10A2 2.54E-01 -0.06 -0.17
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References

1 Inhibition of ileal Na+/bile acid cotransporter by S-8921 reduces serum cholesterol and prevents atherosclerosis in rabbits. Arterioscler Thromb Vasc Biol. 1998 Aug;18(8):1304-11.