Details of the Drug

General Information of Drug (ID: DME0YBF)

Drug Name

N-(2,4-Dimethoxy-phenyl)-3,5-dimethoxy-benzamide

Synonyms

N-(2,4-dimethoxyphenyl)-3,5-dimethoxybenzamide; CHEMBL42427; Oprea1_091011; N-(2,4-Dimethoxy-phenyl)-3,5-dimethoxy-benzamide; MolPort-002-962-230; ZINC3192499; AC1M5424; BDBM50108051; STK167661; AKOS001091335; MCULE-2861059800; ST50986910

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

317.34

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H19NO5
IUPAC Name: N-(2,4-dimethoxyphenyl)-3,5-dimethoxybenzamide
Canonical SMILES: COC1=CC(=C(C=C1)NC(=O)C2=CC(=CC(=C2)OC)OC)OC
InChI: InChI=1S/C17H19NO5/c1-20-12-5-6-15(16(10-12)23-4)18-17(19)11-7-13(21-2)9-14(8-11)22-3/h5-10H,1-4H3,(H,18,19)
InChIKey: MEYNLPQFSDKAAL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2321450
TTD ID: D0J9OG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytochrome P450 1B1 (CYP1B1)	TTI84H7	CP1B1_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design, synthesis, and discovery of novel trans-stilbene analogues as potent and selective human cytochrome P450 1B1 inhibitors. J Med Chem. 2002 Jan 3;45(1):160-4.