Details of the Drug

General Information of Drug (ID: DMKB2P8)

• Drug Name: 2-methylbut-3-yn-2-yl 4-methoxybenzoate
• Synonyms: 2-methylbut-3-yn-2-yl 4-methoxybenzoate; 294619-87-7; 1,1-dimethyl-2-propyn-1-yl 4-methoxybenzoate; ZERO/003209; AC1LE8OG; ARONIS020757; CHEMBL244918; ZINC96414; BDBM23726; KS-00004CEK; MolPort-001-510-482; BBL014263; STK001780; AKOS000487782; MCULE-8443375339; ST036671; 1,1-dimethylprop-2-ynyl 4-methoxybenzoate; BB0275130; 1,1-dimethyl-2-propynyl 4-methoxybenzoate; H2604; EU-0085447; SR-01000525786; AG-205/12908103; SR-01000525786-1; 1,1-dimethylprop-2-yn-1-yl 4-methoxybenzoate, 10; 4-Methoxybenzoic acid 1,1-dimethyl-2-propynyl es

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 218.25
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C13H14O3
  IUPAC Name: 2-methylbut-3-yn-2-yl 4-methoxybenzoate
  Canonical SMILES: CC(C)(C#C)OC(=O)C1=CC=C(C=C1)OC
  InChI: InChI=1S/C13H14O3/c1-5-13(2,3)16-12(14)10-6-8-11(15-4)9-7-10/h1,6-9H,2-4H3
  InChIKey: WRGOVRZCLGHFFF-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 708205
  TTD ID: D0E0EQ

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 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

References

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