Details of the Drug

General Information of Drug (ID: DMRXD2P)

Drug Name

1-(3,4-difluorobenzyl)-1H-imidazole

Synonyms

1-(3,4-difluorobenzyl)-1H-imidazole; 1-(3,4-Difluorobenzyl)imidazole; CHEMBL373588; 906478-71-5; ZINC36322898; BDBM50188090

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)

194.18

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H8F2N2
IUPAC Name: 1-[(3,4-difluorophenyl)methyl]imidazole
Canonical SMILES: C1=CC(=C(C=C1CN2C=CN=C2)F)F
InChI: InChI=1S/C10H8F2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2
InChIKey: YOWSCWVTVGDNPQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
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 biochemical evaluation of a range of potent benzyl imidazole-based compounds as potential inhibitors of the enzyme complex 17alpha-hy... Bioorg Med Chem Lett. 2006 Aug 1;16(15):4011-5.