Details of the Drug

General Information of Drug (ID: DM8QMJ1)

Drug Name

PD-068235

Synonyms

CHEMBL455856; PD-068235; BDBM50266362; PD-068253

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)

269.32

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H15N3O3S
IUPAC Name: 2,2-dimethyl-N-(5-nitro-3-prop-2-enyl-1,3-thiazol-2-ylidene)propanamide
Canonical SMILES: CC(C)(C)C(=O)N=C1N(C=C(S1)[N+](=O)[O-])CC=C
InChI: InChI=1S/C11H15N3O3S/c1-5-6-13-7-8(14(16)17)18-10(13)12-9(15)11(2,3)4/h5,7H,1,6H2,2-4H3
InChIKey: SPVZIILAYYBEDM-UHFFFAOYSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Tryptophan-containing dipeptide derivatives as potent PPARgamma antagonists: design, synthesis, biological evaluation, and molecular modeling. Eur J Med Chem. 2008 Dec;43(12):2699-716.