| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3264806
Max Phase: Preclinical
Molecular Formula: C39H52N4O4
Molecular Weight: 640.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(OC)c3)CC2)cc(N2CCCCC2)c1
Standard InChI: InChI=1S/C39H52N4O4/c1-4-19-43(20-5-2)38(46)31-24-30(25-33(26-31)42-21-10-7-11-22-42)37(45)41-35(23-29-13-8-6-9-14-29)36(44)28-40-39(17-18-39)32-15-12-16-34(27-32)47-3/h6,8-9,12-16,24-27,35-36,40,44H,4-5,7,10-11,17-23,28H2,1-3H3,(H,41,45)/t35-,36+/m0/s1
Standard InChI Key: MAFOHSLQJYIBJW-MPQUPPDSSA-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: 640.87 | Molecular Weight (Monoisotopic): 640.3989 | AlogP: 5.93 | #Rotatable Bonds: 16 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.44 | CX LogP: 6.10 | CX LogD: 5.02 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.18 | Np Likeness Score: -0.82 |
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):