| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1689150
Max Phase: Preclinical
Molecular Formula: C26H28N2O5
Molecular Weight: 448.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Standard InChI: InChI=1S/C26H28N2O5/c27-22(15-18-7-3-1-4-8-18)24(29)25(30)28-23(26(31)32)16-19-11-13-21(14-12-19)33-17-20-9-5-2-6-10-20/h1-14,22-24,29H,15-17,27H2,(H,28,30)(H,31,32)/t22-,23+,24+/m1/s1
Standard InChI Key: NYRSFOALGJBFKO-SGNDLWITSA-N
Associated Targets(non-human)
Zinc aminopeptidase 902 Activities
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: 448.52 | Molecular Weight (Monoisotopic): 448.1998 | AlogP: 2.31 | #Rotatable Bonds: 11 |
| 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: 3.40 | CX Basic pKa: 8.35 | CX LogP: 0.87 | CX LogD: 0.83 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 0.03 |
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):