Details of the Drug

General Information of Drug (ID: DMT4NM5)

Drug Name

BRL-48482

Synonyms

BRL-48482; SCHEMBL1850299; ZYKPNHFCNSVFNF-UHFFFAOYSA-N; 5-[4-[2-[N-(2-benzoxazolyl)-N-methylamino]ethoxy]benzyl]-2,4-thiazolidinedione; 5-[4-[2-(benzoxazol-2-yl-methylamino)ethoxy] benzyl]thiazolidine-2,4-dione

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)

397.4

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C20H19N3O4S
IUPAC Name: 5-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Canonical SMILES: CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=NC4=CC=CC=C4O3
InChI: InChI=1S/C20H19N3O4S/c1-23(19-21-15-4-2-3-5-16(15)27-19)10-11-26-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,17H,10-12H2,1H3,(H,22,24,25)
InChIKey: ZYKPNHFCNSVFNF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9822139
TTD ID: D07IHY

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).