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2-[1-(2-Benzyl-phenoxy)-ethyl]-4,5-dihydro-1H-imidazole

ID: ALA131222

Chembl Id: CHEMBL131222

PubChem CID: 11011399

Max Phase: Preclinical

Molecular Formula: C18H20N2O

Molecular Weight: 280.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(Oc1ccccc1Cc1ccccc1)C1=NCCN1

Standard InChI: InChI=1S/C18H20N2O/c1-14(18-19-11-12-20-18)21-17-10-6-5-9-16(17)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,19,20)

Standard InChI Key: NPOKUZBDINIUOP-UHFFFAOYSA-N

Parent:

ALA131222
2-[1-(2-benzylphenoxy)ethyl]-4,5-dihydro-1H-imidazole

MAOA Tclin Monoamine oxidase (395 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adra2c Adrenergic receptor alpha-2 (3313 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adra1b Adrenergic receptor alpha-1 (5652 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Maob Monoamine oxidase (439 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 280.37	Molecular Weight (Monoisotopic): 280.1576	AlogP: 3.05	#Rotatable Bonds: 5
Polar Surface Area: 33.62	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.27	CX LogP: 3.55	CX LogD: 1.78
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.91	Np Likeness Score: -0.23

1. Gentili F, Bousquet P, Brasili L, Caretto M, Carrieri A, Dontenwill M, Giannella M, Marucci G, Perfumi M, Piergentili A, Quaglia W, Rascente C, Pigini M.. (2002) Alpha2-adrenoreceptors profile modulation and high antinociceptive activity of (S)-(-)-2-[1-(biphenyl-2-yloxy)ethyl]-4,5-dihydro-1H-imidazole., 45 (1): [PMID:11754577] [10.1021/jm0110082]
2. Gentili F, Pizzinat N, Ordener C, Marchal-Victorion S, Maurel A, Hofmann R, Renard P, Delagrange P, Pigini M, Parini A, Giannella M.. (2006) 3-[5-(4,5-dihydro-1H-imidazol-2-yl)-furan-2-yl]phenylamine (Amifuraline), a promising reversible and selective peripheral MAO-A inhibitor., 49 (18): [PMID:16942031] [10.1021/jm060605r]
3. Dosa PI, Amin EA.. (2016) Tactical Approaches to Interconverting GPCR Agonists and Antagonists., 59 (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982]

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