| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555241
Max Phase: Preclinical
Molecular Formula: C37H48N4O4
Molecular Weight: 612.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCC3CC3)cc(N3CCCCC3)c2)c1
Standard InChI: InChI=1S/C37H48N4O4/c1-37(2,30-13-10-14-32(23-30)45-3)39-25-34(42)33(19-26-11-6-4-7-12-26)40-36(44)29-20-28(35(43)38-24-27-15-16-27)21-31(22-29)41-17-8-5-9-18-41/h4,6-7,10-14,20-23,27,33-34,39,42H,5,8-9,15-19,24-25H2,1-3H3,(H,38,43)(H,40,44)/t33-,34+/m0/s1
Standard InChI Key: JPXZSPXKQLJMSO-SZAHLOSFSA-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 |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmepsin 1 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmepsin 2 774 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: 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: 612.82 | Molecular Weight (Monoisotopic): 612.3676 | AlogP: 5.05 | #Rotatable Bonds: 14 |
| Polar Surface Area: 102.93 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.92 | CX Basic pKa: 8.85 | CX LogP: 5.20 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.69 |
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):