| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA331960
Max Phase: Preclinical
Molecular Formula: C18H18N2O
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(c2ccccc2)CC1c1cccc(C)c1
Standard InChI: InChI=1S/C18H18N2O/c1-13-7-6-10-16(11-13)18-12-17(19-20(18)14(2)21)15-8-4-3-5-9-15/h3-11,18H,12H2,1-2H3
Standard InChI Key: OKEUMYRXBZFEDA-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 278.36 | Molecular Weight (Monoisotopic): 278.1419 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.61 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -1.27 |
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):