Details of the Drug

General Information of Drug (ID: DMZSP7F)

• Drug Name: (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
• Synonyms: (2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE; 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate; AC1NE0SL; DB07955; 2-bromoethyl (4-amino-2-formylphenyl)acetate

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); 286.12
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C11H12BrNO3
  IUPAC Name: 2-bromoethyl 2-(4-amino-2-formylphenyl)acetate
  Canonical SMILES: C1=CC(=C(C=C1N)C=O)CC(=O)OCCBr
  InChI: InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
  InChIKey: SMKXVWWBCFWRMP-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 4634717
  DrugBank ID: DB07955
  TTD ID: D08EBC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Pancreatic elastase 1 (CELA1)	TT3NKIB	CELA1_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
Pancreatic elastase 1 (CELA1)	DTT	CELA1	8.56E-02	0.06	0.25
Pancreatic elastase 1 (CELA1)	DTT	CELA1	3.82E-02	0.19	0.7

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.