Details of the Drug

General Information of Drug (ID: DMPS340)

Drug Name

3-[4-Fluoro-indan-(1Z)-ylidenemethyl]-pyridine

Synonyms

CHEMBL176076; AC1O705X; BDBM8617; SCHEMBL4221244; (3-Pyridylmethylene)indane 24b; 3-[(Z)-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyridine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

225.26

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H12FN
IUPAC Name: 3-[(Z)-(4-fluoro-2,3-dihydroinden-1-ylidene)methyl]pyridine
Canonical SMILES: C\\1CC2=C(/C1=C\\C3=CN=CC=C3)C=CC=C2F
InChI: InChI=1S/C15H12FN/c16-15-5-1-4-13-12(6-7-14(13)15)9-11-3-2-8-17-10-11/h1-5,8-10H,6-7H2/b12-9-
InChIKey: JKDSUQNXZNYUED-XFXZXTDPSA-N

Cross-matching ID

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 17-alpha-monooxygenase (S17AH)	TTRA5BZ	CP17A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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 17-alpha-monooxygenase (S17AH)	DTT	CYP17A1	6.87E-01	0.07	0.21

Molecular Expression Atlas (MEA)

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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.