Details of the Drug

General Information of Drug (ID: DM9AW5U)

• Drug Name: 3-[5-Methoxy-indan-(1E)-ylidenemethyl]-pyridine
• Synonyms: CHEMBL176609; AC1O704P; SCHEMBL4226031; SCHEMBL4226036; BDBM8593; (3-Pyridylmethylene)indane 11a; 3-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)methyl]pyridine

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); 237.3
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C16H15NO
  IUPAC Name: 3-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)methyl]pyridine
  Canonical SMILES: COC1=CC2=C(C=C1)/C(=C/C3=CN=CC=C3)/CC2
  InChI: InChI=1S/C16H15NO/c1-18-15-6-7-16-13(4-5-14(16)10-15)9-12-3-2-8-17-11-12/h2-3,6-11H,4-5H2,1H3/b13-9+
  InChIKey: HVRLSDXXVKSVBR-UKTHLTGXSA-N
• Cross-matching ID:
  PubChem CID: 6539769
  TTD ID: D09YXV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]
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] Synthesis and evaluation of (pyridylmethylene)tetrahydronaphthalenes/-indanes and structurally modified derivatives: potent and selective inhibitor... J Med Chem. 2005 Mar 10;48(5):1563-75.