| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA120717
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(c2ccccc2O)CC1c1cccc(C)c1
Standard InChI: InChI=1S/C18H18N2O2/c1-12-6-5-7-14(10-12)17-11-16(19-20(17)13(2)21)15-8-3-4-9-18(15)22/h3-10,17,22H,11H2,1-2H3
Standard InChI Key: WNFAZZZMOIMFAE-UHFFFAOYSA-N
Associated Targets(Human)
Diamine oxidase 68 Activities
Associated Targets(non-human)
Monoamine oxidase 74 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 0.92 | CX LogP: 3.11 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.84 |
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):