| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1689149
Max Phase: Preclinical
Molecular Formula: C24H31N3O6
Molecular Weight: 457.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C24H31N3O6/c25-19(15-17-9-3-1-4-10-17)21(28)22(29)27-20(23(30)31)13-7-8-14-26-24(32)33-16-18-11-5-2-6-12-18/h1-6,9-12,19-21,28H,7-8,13-16,25H2,(H,26,32)(H,27,29)(H,30,31)/t19-,20+,21+/m1/s1
Standard InChI Key: FBFVNLMGVCEPER-HKBOAZHASA-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: 457.53 | Molecular Weight (Monoisotopic): 457.2213 | AlogP: 1.58 | #Rotatable Bonds: 13 |
| Polar Surface Area: 150.98 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.41 | CX Basic pKa: 8.35 | CX LogP: -0.32 | CX LogD: -0.36 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: 0.12 |
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):