Details of the Drug

General Information of Drug (ID: DMMTUON)

Drug Name

3-[5-Ethoxy-indan-(1Z)-ylidenemethyl]-pyridine

Synonyms

CHEMBL176886; SCHEMBL4226316; BDBM8598; AC1O704Z; (3-Pyridylmethylene)indane 19b; 3-[(Z)-(5-ethoxy-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)

251.32

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H17NO
IUPAC Name: 3-[(Z)-(5-ethoxy-2,3-dihydroinden-1-ylidene)methyl]pyridine
Canonical SMILES: CCOC1=CC2=C(C=C1)/C(=C\\C3=CN=CC=C3)/CC2
InChI: InChI=1S/C17H17NO/c1-2-19-16-7-8-17-14(5-6-15(17)11-16)10-13-4-3-9-18-12-13/h3-4,7-12H,2,5-6H2,1H3/b14-10-
InChIKey: PXXLKRIIKURDBT-UVTDQMKNSA-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 11-beta-hydroxylase (CYP11B1)	TTIQUX7	C11B1_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 11-beta-hydroxylase (CYP11B1)	DTT	CYP11B1	4.31E-04	-0.03	-0.13

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.