Details of the Drug

General Information of Drug (ID: DMHDWTS)

Drug Name

Phenyl 4-(4,5-dihydro-1H-imidazol-2-yl)benzoate

Synonyms

CHEMBL451230; phenyl 4-(4,5-dihydro-1H-imidazol-2-yl)benzoate

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)

266.29

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H14N2O2
IUPAC Name: phenyl 4-(4,5-dihydro-1H-imidazol-2-yl)benzoate
Canonical SMILES: C1CN=C(N1)C2=CC=C(C=C2)C(=O)OC3=CC=CC=C3
InChI: InChI=1S/C16H14N2O2/c19-16(20-14-4-2-1-3-5-14)13-8-6-12(7-9-13)15-17-10-11-18-15/h1-9H,10-11H2,(H,17,18)
InChIKey: KBQKAAWDURESJQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Ultrasound promoted synthesis of 2-imidazolines in water: a greener approach toward monoamine oxidase inhibitors. Bioorg Med Chem Lett. 2009 Jan 15;19(2):546-9.