| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3264807
Max Phase: Preclinical
Molecular Formula: C37H50N4O4
Molecular Weight: 614.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCC2)c1
Standard InChI: InChI=1S/C37H50N4O4/c1-4-17-41(18-5-2)37(44)31-23-30(24-32(25-31)40-19-10-7-11-20-40)36(43)39-34(22-28-13-8-6-9-14-28)35(42)27-38-26-29-15-12-16-33(21-29)45-3/h6,8-9,12-16,21,23-25,34-35,38,42H,4-5,7,10-11,17-20,22,26-27H2,1-3H3,(H,39,43)/t34-,35+/m0/s1
Standard InChI Key: XPVCGKNSJZHXQJ-OIDHKYIRSA-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: 614.83 | Molecular Weight (Monoisotopic): 614.3832 | AlogP: 5.44 | #Rotatable Bonds: 16 |
| Polar Surface Area: 94.14 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.69 | CX LogP: 5.71 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.93 |
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):