| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3577035
Max Phase: Preclinical
Molecular Formula: C17H22N2O5
Molecular Weight: 334.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CC(C)C)NC(=O)C(=O)c1ccccc1NC(C)=O
Standard InChI: InChI=1S/C17H22N2O5/c1-10(2)9-14(17(23)24-4)19-16(22)15(21)12-7-5-6-8-13(12)18-11(3)20/h5-8,10,14H,9H2,1-4H3,(H,18,20)(H,19,22)/t14-/m0/s1
Standard InChI Key: AQXUUUJZLZKMQT-AWEZNQCLSA-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 |
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Properties
| Molecular Weight: 334.37 | Molecular Weight (Monoisotopic): 334.1529 | AlogP: 1.53 | #Rotatable Bonds: 7 |
| 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: 11.46 | CX Basic pKa: | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.45 | Np Likeness Score: -0.55 |
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):