Details of the Drug

General Information of Drug (ID: DMBQ0TY)

Drug Name
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
Synonyms
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide; AC1LDLXQ; Cambridge id 5654537; Oprea1_349431; CHEMBL244919; ZINC29912; BDBM23727; MolPort-001-507-799; HMS1584M04; STK002684; AKOS003266947; MCULE-7184403963; ST042963; N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide, 11; SR-01000215998; N~1~,N~1~-bis(cyanomethyl)-3,4-dimethoxybenzamide; SR-01000215998-1
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) 259.26
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C13H13N3O3
IUPAC Name
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
Canonical SMILES
COC1=C(C=C(C=C1)C(=O)N(CC#N)CC#N)OC
InChI
InChI=1S/C13H13N3O3/c1-18-11-4-3-10(9-12(11)19-2)13(17)16(7-5-14)8-6-15/h3-4,9H,7-8H2,1-2H3
InChIKey
GZUJYYKDHAQDKU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
669334
ChEBI ID
CHEMBL244919
TTD ID
D0O8PM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neutrophil elastase (NE) TTPLTSQ ELNE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Neutrophil elastase (NE) DTT ELANE 2.35E-01 -0.55 -0.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 N-benzoylpyrazoles are novel small-molecule inhibitors of human neutrophil elastase. J Med Chem. 2007 Oct 4;50(20):4928-38.