| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1689151
Max Phase: Preclinical
Molecular Formula: C23H24N2O4
Molecular Weight: 392.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
Standard InChI: InChI=1S/C23H24N2O4/c24-19(13-15-6-2-1-3-7-15)21(26)22(27)25-20(23(28)29)14-16-10-11-17-8-4-5-9-18(17)12-16/h1-12,19-21,26H,13-14,24H2,(H,25,27)(H,28,29)/t19-,20+,21+/m1/s1
Standard InChI Key: MQKXUYATMHXXME-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: 392.46 | Molecular Weight (Monoisotopic): 392.1736 | AlogP: 1.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 8.35 | CX LogP: 0.29 | CX LogD: 0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: 0.23 |
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):