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ID: ALA13925
Max Phase: Preclinical
Molecular Formula: C17H18N2O
Molecular Weight: 266.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(Cc2ccccc2OCC2=NCCN2)cc1
Standard InChI: InChI=1S/C17H18N2O/c1-2-6-14(7-3-1)12-15-8-4-5-9-16(15)20-13-17-18-10-11-19-17/h1-9H,10-13H2,(H,18,19)
Standard InChI Key: PUYVIMOGYAXDFR-UHFFFAOYSA-N
Associated Targets(Human)
Nischarin 304 Activities
Monoamine oxidase 395 Activities
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Associated Targets(non-human)
Adrenergic receptor alpha-2 3313 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Monoamine oxidase 439 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 266.34 | Molecular Weight (Monoisotopic): 266.1419 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 33.62 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.98 | CX LogD: 1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -0.36 |
References
| 1. Baurin N, Vangrevelinghe E, Morin-Allory L, Mérour JY, Renard P, Payard M, Guillaumet G, Marot C.. (2000) 3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology., 43 (6): [PMID:10737743] [10.1021/jm991124t] |
| 2. 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] |
| 3. 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] |
| 4. Dosa PI, Amin EA.. (2016) Tactical Approaches to Interconverting GPCR Agonists and Antagonists., 59 (3): [PMID:26390077] [10.1021/acs.jmedchem.5b00982] |
Source
Source(1):