| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577034
Max Phase: Preclinical
Molecular Formula: C19H18N2O5
Molecular Weight: 354.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)c2ccccc2NC(C)=O)cc1
Standard InChI: InChI=1S/C19H18N2O5/c1-3-26-19(25)13-8-10-14(11-9-13)21-18(24)17(23)15-6-4-5-7-16(15)20-12(2)22/h4-11H,3H2,1-2H3,(H,20,22)(H,21,24)
Standard InChI Key: MUEWXKPDASKSLU-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase B 894 Activities
Monoamine oxidase A 2058 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 354.36 | Molecular Weight (Monoisotopic): 354.1216 | AlogP: 2.64 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.11 | CX Basic pKa: | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.09 |
References
| 1. El-Faham A, Zainab Al Marhoon, Abdel-Megeed A, Khattab SN, Bekhit AA, Albericio F.. (2014) α-Ketoamino acid ester derivatives as promising MAO inhibitors., 25 (1): [PMID:25466194] [10.1016/j.bmcl.2014.11.007] |
Source
Source(1):