| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271382
Max Phase: Preclinical
Molecular Formula: C23H24N4O5
Molecular Weight: 436.47
Associated Items:
Representations
Canonical SMILES: CCc1c(O)c(=O)cc(C)n1CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
Standard InChI: InChI=1S/C23H24N4O5/c1-3-19-23(30)20(28)11-15(2)27(19)10-4-9-26-13-17(24-25-26)14-31-18-7-5-16-6-8-22(29)32-21(16)12-18/h5-8,11-13,30H,3-4,9-10,14H2,1-2H3
Standard InChI Key: QTLNKXRQGRDHAE-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: 436.47 | Molecular Weight (Monoisotopic): 436.1747 | AlogP: 2.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -1.04 |
References
| 1. He M, Fan M, Peng Z, Wang G.. (2021) An overview of hydroxypyranone and hydroxypyridinone as privileged scaffolds for novel drug discovery., 221 [PMID:34023737] [10.1016/j.ejmech.2021.113546] |
Source
Source(1):