| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3597452
Max Phase: Preclinical
Molecular Formula: C20H24ClNO4
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cccc3c2CC(=O)C(N)CC3)cc(OC)c1OC.Cl
Standard InChI: InChI=1S/C20H23NO4.ClH/c1-23-18-9-13(10-19(24-2)20(18)25-3)14-6-4-5-12-7-8-16(21)17(22)11-15(12)14;/h4-6,9-10,16H,7-8,11,21H2,1-3H3;1H
Standard InChI Key: HAOXUGYJDXEFHV-UHFFFAOYSA-N
Associated Targets(Human)
LAP3 Tchem Leucine aminopeptidase (179 Activities)
Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Bacterial leucyl aminopeptidase (60 Activities)
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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: 341.41 | Molecular Weight (Monoisotopic): 341.1627 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 2.89 | CX LogD: 2.22 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: 0.50 |
References
| 1. Revelant G, Al-Lakkis-Wehbe M, Schmitt M, Alavi S, Schmitt C, Roux L, Al-Masri M, Schifano-Faux N, Maiereanu C, Tarnus C, Albrecht S.. (2015) Exploring S1 plasticity and probing S1' subsite of mammalian aminopeptidase N/CD13 with highly potent and selective aminobenzosuberone inhibitors., 23 (13): [PMID:25982416] [10.1016/j.bmc.2015.04.066] |
Source
Source(1):