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ID: ALA121432
Max Phase: Preclinical
Molecular Formula: C18H18N2O3
Molecular Weight: 310.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1cccc(C)c1
Standard InChI: InChI=1S/C18H18N2O3/c1-11-4-3-5-13(8-11)17-10-16(19-20(17)12(2)21)15-7-6-14(22)9-18(15)23/h3-9,17,22-23H,10H2,1-2H3
Standard InChI Key: SHKXZHVNPHEEQH-UHFFFAOYSA-N
Associated Targets(Human)
Diamine oxidase 68 Activities
Monoamine oxidase B 8835 Activities
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Associated Targets(non-human)
Monoamine oxidase 74 Activities
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Monoamine oxidase A 484 Activities
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Monoamine oxidase A 498 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: 310.35 | Molecular Weight (Monoisotopic): 310.1317 | AlogP: 3.10 | #Rotatable Bonds: 2 |
| Polar Surface Area: 73.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.55 | CX Basic pKa: 0.79 | CX LogP: 2.81 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -0.55 |
References
| 1. Manna F, Chimenti F, Bolasco A, Secci D, Bizzarri B, Befani O, Turini P, Mondovi B, Alcaro S, Tafi A.. (2002) Inhibition of amine oxidases activity by 1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole derivatives., 12 (24): [PMID:12443791] [10.1016/s0960-894x(02)00699-6] |
Source
Source(1):