| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3264809
Max Phase: Preclinical
Molecular Formula: C33H42N4O4
Molecular Weight: 558.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(N)=O)cc(N3CCCCC3)c2)c1
Standard InChI: InChI=1S/C33H42N4O4/c1-33(2,26-13-10-14-28(21-26)41-3)35-22-30(38)29(17-23-11-6-4-7-12-23)36-32(40)25-18-24(31(34)39)19-27(20-25)37-15-8-5-9-16-37/h4,6-7,10-14,18-21,29-30,35,38H,5,8-9,15-17,22H2,1-3H3,(H2,34,39)(H,36,40)/t29-,30+/m0/s1
Standard InChI Key: XVMGFGDLZKOSLZ-XZWHSSHBSA-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: 558.72 | Molecular Weight (Monoisotopic): 558.3206 | AlogP: 4.01 | #Rotatable Bonds: 12 |
| Polar Surface Area: 116.92 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.76 | CX Basic pKa: 8.85 | CX LogP: 4.20 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.27 | Np Likeness Score: -0.72 |
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):