| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3577036
Max Phase: Preclinical
Molecular Formula: C16H18N2O7
Molecular Weight: 350.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@H](NC(=O)C(=O)c1ccccc1NC(C)=O)C(=O)OC
Standard InChI: InChI=1S/C16H18N2O7/c1-9(19)17-11-7-5-4-6-10(11)14(21)15(22)18-12(16(23)25-3)8-13(20)24-2/h4-7,12H,8H2,1-3H3,(H,17,19)(H,18,22)/t12-/m0/s1
Standard InChI Key: MGPQVZXDXKBJGP-LBPRGKRZSA-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: 350.33 | Molecular Weight (Monoisotopic): 350.1114 | AlogP: 0.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.13 | CX Basic pKa: | CX LogP: 0.49 | CX LogD: 0.49 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.48 |
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):