| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1614913
Max Phase: Preclinical
Molecular Formula: C17H26N2O5
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@@H](N)[C@H](O)C(=O)N[C@@H](CC(C)C)C(=O)O)cc1
Standard InChI: InChI=1S/C17H26N2O5/c1-10(2)8-14(17(22)23)19-16(21)15(20)13(18)9-11-4-6-12(24-3)7-5-11/h4-7,10,13-15,20H,8-9,18H2,1-3H3,(H,19,21)(H,22,23)/t13-,14+,15+/m1/s1
Standard InChI Key: CIXFVWODUHVKQG-ILXRZTDVSA-N
Associated Targets(non-human)
Zinc aminopeptidase 902 Activities
Plasmodium falciparum 966862 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 |
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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: 338.40 | Molecular Weight (Monoisotopic): 338.1842 | AlogP: 0.54 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.88 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.64 | CX Basic pKa: 8.37 | CX LogP: -1.26 | CX LogD: -1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: 0.33 |
References
| 1. Velmourougane G, Harbut MB, Dalal S, McGowan S, Oellig CA, Meinhardt N, Whisstock JC, Klemba M, Greenbaum DC.. (2011) Synthesis of new (-)-bestatin-based inhibitor libraries reveals a novel binding mode in the S1 pocket of the essential malaria M1 metalloaminopeptidase., 54 (6): [PMID:21366301] [10.1021/jm101227t] |
Source
Source(1):