ID: ALA130884
Chembl Id: CHEMBL130884
PubChem CID: 11140033
Max Phase: Preclinical
Molecular Formula: C17H19N3
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Nc1ccccc1-c1ccccc1)C1=NCCN1
Standard InChI: InChI=1S/C17H19N3/c1-13(17-18-11-12-19-17)20-16-10-6-5-9-15(16)14-7-3-2-4-8-14/h2-10,13,20H,11-12H2,1H3,(H,18,19)
Standard InChI Key: QPAIAAWBFFTOPZ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 265.36 | Molecular Weight (Monoisotopic): 265.1579 | AlogP: 3.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.42 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.32 | CX LogP: 2.73 | CX LogD: 0.93 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -0.53 |
| 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, Ghelfi F, Giannella M, Piergentili A, Pigini M, Quaglia W, Vesprini C, Crassous PA, Paris H, Carrieri A.. (2004) alpha 2-adrenoreceptors profile modulation. 2. Biphenyline analogues as tools for selective activation of the alpha 2C-subtype., 47 (25): [PMID:15566287] [10.1021/jm0408215] |
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