Details of the Drug

General Information of Drug (ID: DM8EDI7)

• Drug Name: 1-Phenyl-2-pyridin-3-yl-propan-1-one
• Synonyms: CHEMBL53248; 62144-16-5; 1-phenyl-2-pyridin-3-yl-propan-1-one; alpha-(3-Pyridyl)propiophenone; SCHEMBL4810062; CTK2C6291; DTXSID40463372; BDBM50028159; 1-phenyl-2-(3-pyridinyl)-1-propanone; 1-Propanone, 1-phenyl-2-(3-pyridinyl)-

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); 211.26
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C14H13NO
  IUPAC Name: 1-phenyl-2-pyridin-3-ylpropan-1-one
  Canonical SMILES: CC(C1=CN=CC=C1)C(=O)C2=CC=CC=C2
  InChI: InChI=1S/C14H13NO/c1-11(13-8-5-9-15-10-13)14(16)12-6-3-2-4-7-12/h2-11H,1H3
  InChIKey: NFHIPZYAYZPXJE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11356288
  CAS Number: 62144-16-5
  TTD ID: D0Y2AK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Steroid 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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
Steroid 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

References

• [1] Structure-activity relationship study of the inhibition of adrenal cortical 11 beta-hydroxylase by new metyrapone analogues. J Med Chem. 1984 Jan;27(1):15-9.