| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266018
Max Phase: Preclinical
Molecular Formula: C27H20Cl2N4O3
Molecular Weight: 519.39
Associated Items:
Representations
Canonical SMILES: O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(Cl)cc1
Standard InChI: InChI=1S/C27H20Cl2N4O3/c28-19-4-2-18(3-5-19)26-14-24(34)23-13-17(1-11-25(23)36-26)15-33-16-22(31-32-33)10-12-27(35)30-21-8-6-20(29)7-9-21/h1-9,11,13-14,16H,10,12,15H2,(H,30,35)
Standard InChI Key: REKZGWAJYMMJCO-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: 519.39 | Molecular Weight (Monoisotopic): 518.0912 | AlogP: 5.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.31 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.23 |
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):