Details of the Drug

General Information of Drug (ID: DM9OGNE)

• Drug Name: 3-chloro-1-(4-hydroxyphenyl)propan-1-one
• Synonyms: 3-chloro-1-(4-hydroxyphenyl)propan-1-one; 7182-38-9; 3-Chloro-4'-hydroxypropiophenone; CHEMBL500579; NSC46501; AC1Q5ECM; SCHEMBL2392675; AC1L650T; CTK5D5119; DTXSID20286561; QRXBKSZGQHXBDO-UHFFFAOYSA-N; MolPort-022-892-113; ZINC1678195; BDBM50255245; NSC-46501; AKOS022516648; KS-000009D4; SY028371; CS-11693; 1-Propanone,3-chloro-1-(4-hydroxyphenyl)-; MFCD18393259 (97%); 3-Chloro-4 inverted exclamation mark -hydroxypropiophenone

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); 184.62
  Logarithm of the Partition Coefficient (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C9H9ClO2
  IUPAC Name: 3-chloro-1-(4-hydroxyphenyl)propan-1-one
  Canonical SMILES: C1=CC(=CC=C1C(=O)CCCl)O
  InChI: InChI=1S/C9H9ClO2/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,11H,5-6H2
  InChIKey: QRXBKSZGQHXBDO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 240358
  CAS Number: 7182-38-9
  TTD ID: D0UT2X

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA transaminase (ABAT)	TTT2LD9	GABT_HUMAN	Inhibitor	[1]

References

• [1] Inactivation of GABA transaminase by 3-chloro-1-(4-hydroxyphenyl)propan-1-one. Bioorg Med Chem Lett. 2009 Feb 1;19(3):731-4.