Details of the Drug

General Information of Drug (ID: DMOZCDK)

• Drug Name: 3,4-dichloroisocoumarin
• Synonyms: 3,4-dichloroisocoumarin; 51050-59-0; 3,4-Dcl; 3,4-Dichloro-1H-isochromen-1-one; 1H-2-Benzopyran-1-one,3,4-dichloro-; 3,4-DCI; 3,4 dichloroisocoumarin; 3,4-Dichloro-1H-2-benzopyran-1-one; 1H-2-Benzopyran-1-one, 3,4-dichloro-; CHEMBL24983; 3,4-dichloroisochromen-1-one; 3,4-Dichloro-2-benzopyran-1-one; C9H4Cl2O2; Lopac-D-7910; cid_1609; AC1Q3H9V; AC1L1BU9; Lopac0_000442; KBioGR_000269; KBioSS_000269; BSPBio_001549; MLS002153325; SCHEMBL106901; 3,4-Dichloro-isochromen-1-one; KBio3_000538; KBio2_002837; CTK4J3543; KBio2_005405

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); 215.03
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H4Cl2O2
  IUPAC Name: 3,4-dichloroisochromen-1-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl
  InChI: InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
  InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1609
  ChEBI ID: CHEBI:109540
  CAS Number: 51050-59-0
  DrugBank ID: DB04459
  TTD ID: D0F3CA

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] Cathepsin A is the major hydrolase catalyzing the intracellular hydrolysis of the antiretroviral nucleotide phosphonoamidate prodrugs GS-7340 and G... Antimicrob Agents Chemother. 2007 Feb;51(2):543-50.