| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581955
Max Phase: Preclinical
Molecular Formula: C32H30N2O3S2
Molecular Weight: 554.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1
Standard InChI: InChI=1S/C32H30N2O3S2/c1-2-6-23-19-21(9-10-22(23)5-1)20-36-30-27-15-16-28(33-27)31(30)37-25-13-11-24(12-14-25)35-17-18-38-32-34-26-7-3-4-8-29(26)39-32/h1-14,19,27-28,30-31,33H,15-18,20H2
Standard InChI Key: NDCIMZDNQDARQA-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 |
|---|
Associated Targets(non-human)
Plasmepsin 2 774 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmepsin 4 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 554.74 | Molecular Weight (Monoisotopic): 554.1698 | AlogP: 7.09 | #Rotatable Bonds: 10 |
| Polar Surface Area: 52.61 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.31 | CX LogP: 7.43 | CX LogD: 5.54 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -0.68 |
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):