Details of the Drug

General Information of Drug (ID: DMKLWSG)

Drug Name

SB-201076

Synonyms

CHEMBL324097; 154566-05-9; SB-201076; SCHEMBL2622309; ZINC13781097; BDBM50066692; KB-145947; (S)-2-((S)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl)-2-hydroxysuccinic acid; (S)-2-[(S)-8-(2,4-Dichloro-phenyl)-2-hydroxy-octyl]-2-hydroxy-succinic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

407.3

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H24Cl2O6
IUPAC Name: (2S)-2-[(2R)-8-(2,4-dichlorophenyl)-2-hydroxyoctyl]-2-hydroxybutanedioic acid
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)CCCCCC[C@H](C[C@](CC(=O)O)(C(=O)O)O)O
InChI: InChI=1S/C18H24Cl2O6/c19-13-8-7-12(15(20)9-13)5-3-1-2-4-6-14(21)10-18(26,17(24)25)11-16(22)23/h7-9,14,21,26H,1-6,10-11H2,(H,22,23)(H,24,25)/t14-,18+/m1/s1
InChIKey: NPZOIISFQXTCQN-KDOFPFPSSA-N

Cross-matching ID

PubChem CID: 10835222
TTD ID: D09AXB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ATP-citrate synthase (ACLY)	TT0Z6Y2	ACLY_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The biology and chemistry of hyperlipidemia. Bioorg Med Chem. 2007 Jul 15;15(14):4674-99.