| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4516259
Max Phase: Preclinical
Molecular Formula: C39H54N4O5
Molecular Weight: 658.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCOC(C)(C)C)cc(N3CCCCC3)c2)c1
Standard InChI: InChI=1S/C39H54N4O5/c1-38(2,3)48-21-18-40-36(45)29-23-30(25-32(24-29)43-19-11-8-12-20-43)37(46)42-34(22-28-14-9-7-10-15-28)35(44)27-41-39(4,5)31-16-13-17-33(26-31)47-6/h7,9-10,13-17,23-26,34-35,41,44H,8,11-12,18-22,27H2,1-6H3,(H,40,45)(H,42,46)/t34-,35+/m0/s1
Standard InChI Key: YDZUHIZMRBWWKY-OIDHKYIRSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
Plasmepsin 4 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 658.88 | Molecular Weight (Monoisotopic): 658.4094 | AlogP: 5.46 | #Rotatable Bonds: 15 |
| Polar Surface Area: 112.16 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 8.85 | CX LogP: 5.43 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.16 | Np Likeness Score: -0.74 |
References
| 1. Zogota R, Kinena L, Withers-Martinez C, Blackman MJ, Bobrovs R, Pantelejevs T, Kanepe-Lapsa I, Ozola V, Jaudzems K, Suna E, Jirgensons A.. (2019) Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D., 163 [PMID:30529637] [10.1016/j.ejmech.2018.11.068] |
Source
Source(1):