Details of the Drug

General Information of Drug (ID: DMUCHNP)

Drug Name

SB-213068

Synonyms

SB-213068; CHEMBL306229; SCHEMBL7822831; FJENKDXEWRLENI-UHFFFAOYSA-N; BDBM50085043; 3-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-phenyl}-2-ethoxy-propionic acid; alpha-Ethoxy-4-[2-[methyl(benzoxazole-2-yl)amino]ethoxy]benzenepropanoic acid; 3-[4-[2-[N-(2-Benzoxazolyl)-N-methylamino]ethoxy]phenyl]-2-ethoxypropanoic acid; 3-{4-[2-(Benzooxazol-2-yl-methyl-amino)-ethoxy]-phenyl}-2-ethoxy-propionic acid(SB-213068)

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): 0

Molecular Weight (mw)

384.4

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C21H24N2O5
IUPAC Name: 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
Canonical SMILES: CCOC(CC1=CC=C(C=C1)OCCN(C)C2=NC3=CC=CC=C3O2)C(=O)O
InChI: InChI=1S/C21H24N2O5/c1-3-26-19(20(24)25)14-15-8-10-16(11-9-15)27-13-12-23(2)21-22-17-6-4-5-7-18(17)28-21/h4-11,19H,3,12-14H2,1-2H3,(H,24,25)
InChIKey: FJENKDXEWRLENI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9843045
TTD ID: D06NHI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Non thiazolidinedione antihyperglycaemic agents. 2: alpha-Carbon substituted beta-phenylpropanoic acids1, Bioorg. Med. Chem. Lett. 6(17):2127-2130 (1996).