Details of the Drug

General Information of Drug (ID: DMKLY20)

Drug Name

5-Indan-(1Z)-ylidenemethyl-1H-imidazole

Synonyms

AC1O70GD; SCHEMBL4236847; CHEMBL178036; SCHEMBL4235344

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)

196.25

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C13H12N2
IUPAC Name: 5-[(Z)-2,3-dihydroinden-1-ylidenemethyl]-1H-imidazole
Canonical SMILES: C1C/C(=C/C2=CN=CN2)/C3=CC=CC=C31
InChI: InChI=1S/C13H12N2/c1-2-4-13-10(3-1)5-6-11(13)7-12-8-14-9-15-12/h1-4,7-9H,5-6H2,(H,14,15)/b11-7-
InChIKey: FXLOWXDBTSZJFZ-XFFZJAGNSA-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 imidazolylmethylenetetrahydronaphthalenes and imidazolylmethyleneindanes: potent inhibitors of aldosterone synthase. J Med Chem. 2005 Mar 24;48(6):1796-805.