Details of the Drug

General Information of Drug (ID: DMS8I1E)

Drug Name

2,4,4-triphenylimidazoline

Synonyms

2,4,4-triphenylimidazoline; CHEMBL493970; SCHEMBL4463957; BDBM50257786

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)

298.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

1

Chemical Identifiers

Formula: C21H18N2
IUPAC Name: 2,5,5-triphenyl-1,4-dihydroimidazole
Canonical SMILES: C1C(NC(=N1)C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C21H18N2/c1-4-10-17(11-5-1)20-22-16-21(23-20,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,22,23)
InChIKey: KXSXOHNHKQJMNF-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide Y receptor type 5 (NPY5R)	TTY6EWA	NPY5R_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
Neuropeptide Y receptor type 5 (NPY5R)	DTT	NPY5R	7.49E-01	1.19E-02	0.03

Molecular Expression Atlas (MEA)

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References

1	Discovery of substituted 2,4,4-triarylimidazoline derivatives as potent and selective neuropeptide Y Y5 receptor antagonists. Bioorg Med Chem Lett. 2009 Mar 15;19(6):1670-4.