| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3259870
Max Phase: Preclinical
Molecular Formula: C36H48N4O4
Molecular Weight: 600.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
Standard InChI: InChI=1S/C36H48N4O4/c1-5-17-37-34(42)27-21-28(23-30(22-27)40-18-10-7-11-19-40)35(43)39-32(20-26-13-8-6-9-14-26)33(41)25-38-36(2,3)29-15-12-16-31(24-29)44-4/h6,8-9,12-16,21-24,32-33,38,41H,5,7,10-11,17-20,25H2,1-4H3,(H,37,42)(H,39,43)/t32-,33+/m0/s1
Standard InChI Key: ZMZTYRZAAPSDOQ-JHOUSYSJSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
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: 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 |
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Properties
| Molecular Weight: 600.80 | Molecular Weight (Monoisotopic): 600.3676 | 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: 5.30 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.21 | Np Likeness Score: -0.76 |
References
| 1. Jaudzems K, Tars K, Maurops G, Ivdra N, Otikovs M, Leitans J, Kanepe-Lapsa I, Domraceva I, Mutule I, Trapencieris P, Blackman MJ, Jirgensons A.. (2014) Plasmepsin inhibitory activity and structure-guided optimization of a potent hydroxyethylamine-based antimalarial hit., 5 (4): [PMID:24900843] [10.1021/ml4004952] |
Source
Source(1):