| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4556003
Max Phase: Preclinical
Molecular Formula: C34H45N3O2S
Molecular Weight: 559.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(S(=O)(=O)C2C3NC(CC3CNC3CCCC3)C2NCc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C34H45N3O2S/c1-2-3-4-9-24-15-18-30(19-16-24)40(38,39)34-32-28(23-35-29-12-7-8-13-29)21-31(37-32)33(34)36-22-25-14-17-26-10-5-6-11-27(26)20-25/h5-6,10-11,14-20,28-29,31-37H,2-4,7-9,12-13,21-23H2,1H3
Standard InChI Key: SFYSZVJXKDRKMX-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Cathepsin E 189 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Plasmepsin 2 774 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 4 112 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 |
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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: 559.82 | Molecular Weight (Monoisotopic): 559.3232 | AlogP: 5.77 | #Rotatable Bonds: 12 |
| Polar Surface Area: 70.23 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.48 | CX LogP: 6.52 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -0.09 |
References
| 1. Cheuka PM, Dziwornu G, Okombo J, Chibale K.. (2020) Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present)., 63 (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622] |
Source
Source(1):