| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435432
Max Phase: Preclinical
Molecular Formula: C26H30Cl3NO
Molecular Weight: 478.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)CC(O)c1cc(Cl)cc2cc(-c3ccc(Cl)c(Cl)c3)ccc12
Standard InChI: InChI=1S/C26H30Cl3NO/c1-3-5-11-30(12-6-4-2)17-26(31)23-16-21(27)14-20-13-18(7-9-22(20)23)19-8-10-24(28)25(29)15-19/h7-10,13-16,26,31H,3-6,11-12,17H2,1-2H3
Standard InChI Key: KBFAQCHKZADMIC-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Plasmepsin 1 207 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: 478.89 | Molecular Weight (Monoisotopic): 477.1393 | AlogP: 8.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: 8.38 | CX LogD: 6.02 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.81 |
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):