| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282177
Max Phase: Preclinical
Molecular Formula: C29H25ClN4O3
Molecular Weight: 513.00
Associated Items:
Representations
Canonical SMILES: O=C(CCCCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccccc1
Standard InChI: InChI=1S/C29H25ClN4O3/c30-22-13-11-21(12-14-22)28-17-26(35)25-16-20(10-15-27(25)37-28)18-34-19-24(32-33-34)8-4-5-9-29(36)31-23-6-2-1-3-7-23/h1-3,6-7,10-17,19H,4-5,8-9,18H2,(H,31,36)
Standard InChI Key: UFRJUCNOPPEHIH-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: 513.00 | Molecular Weight (Monoisotopic): 512.1615 | AlogP: 6.10 | #Rotatable Bonds: 9 |
| 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: 0.47 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -1.11 |
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):