Details of the Drug

General Information of Drug (ID: DMA5Z7P)

Drug Name

N1,N3-bis(3-methoxybenzyl)isophthalamide

Synonyms

CHEMBL605201; N1,N3-bis(3-methoxybenzyl)isophthalamide; SCHEMBL5332068

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)

404.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H24N2O4
IUPAC Name: 1-N,3-N-bis[(3-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
Canonical SMILES: COC1=CC=CC(=C1)CNC(=O)C2=CC(=CC=C2)C(=O)NCC3=CC(=CC=C3)OC
InChI: InChI=1S/C24H24N2O4/c1-29-21-10-3-6-17(12-21)15-25-23(27)19-8-5-9-20(14-19)24(28)26-16-18-7-4-11-22(13-18)30-2/h3-14H,15-16H2,1-2H3,(H,25,27)(H,26,28)
InChIKey: XDBOLPFDJWTESQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Matrix metalloproteinase-13 (MMP-13)	TTHY57M	MMP13_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Matrix metalloproteinase-13 (MMP-13)	DTT	MMP13	1.25E-03	0.76	1.3

Molecular Expression Atlas (MEA)

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References

1	Discovery of (pyridin-4-yl)-2H-tetrazole as a novel scaffold to identify highly selective matrix metalloproteinase-13 inhibitors for the treatment ... Bioorg Med Chem Lett. 2010 Jan 15;20(2):576-80.