| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270783
Max Phase: Preclinical
Molecular Formula: C29H25FN4O3
Molecular Weight: 496.54
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1cn(Cc2ccc3oc(-c4ccccc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
Standard InChI: InChI=1S/C29H25FN4O3/c30-22-11-13-23(14-12-22)31-29(36)9-5-4-8-24-19-34(33-32-24)18-20-10-15-27-25(16-20)26(35)17-28(37-27)21-6-2-1-3-7-21/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36)
Standard InChI Key: HAFUKNLUJCMQGI-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase B 8835 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 496.54 | Molecular Weight (Monoisotopic): 496.1911 | AlogP: 5.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.47 | CX LogP: 5.16 | CX LogD: 5.16 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.18 |
References
| 1. Guglielmi P, Mathew B, Secci D, Carradori S.. (2020) Chalcones: Unearthing their therapeutic possibility as monoamine oxidase B inhibitors., 205 [PMID:32920430] [10.1016/j.ejmech.2020.112650] |
Source
Source(1):