Details of the Drug

General Information of Drug (ID: DMVWIQ2)

• Drug Name: 3-[7-Methoxy-indan-(1E)-ylidenemethyl]-pyridine
• Synonyms: (3-Pyridylmethylene)indane 26a; SCHEMBL4221327; SCHEMBL4221321; CHEMBL175791; BDBM8600; AC1O7053; 3-[(E)-(7-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)-(7-methoxy-2,3-dihydroinden-1-ylidene)methyl]pyridine
  Canonical SMILES: COC1=CC=CC2=C1/C(=C/C3=CN=CC=C3)/CC2
  InChI: InChI=1S/C16H15NO/c1-18-15-6-2-5-13-7-8-14(16(13)15)10-12-4-3-9-17-11-12/h2-6,9-11H,7-8H2,1H3/b14-10+
  InChIKey: VTCRFWNOJMKNRS-GXDHUFHOSA-N
• Cross-matching ID:
  PubChem CID: 6539776
  TTD ID: D0YS2F

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.