| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580808
Max Phase: Preclinical
Molecular Formula: C20H12Cl3F3N2O5S
Molecular Weight: 555.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O
Standard InChI: InChI=1S/C20H12Cl3F3N2O5S/c21-10-1-5-16(33-17-6-2-11(22)8-18(17)34(30,31)32)15(7-10)28-19(29)27-12-3-4-14(23)13(9-12)20(24,25)26/h1-9H,(H2,27,28,29)(H,30,31,32)
Standard InChI Key: DHLDXJGUPNIISI-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
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: 555.75 | Molecular Weight (Monoisotopic): 553.9485 | AlogP: 7.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: -2.75 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.11 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: -1.55 |
References
| 1. Bobrovs R, Jaudzems K, Jirgensons A.. (2019) Exploiting Structural Dynamics To Design Open-Flap Inhibitors of Malarial Aspartic Proteases., 62 (20): [PMID:31062983] [10.1021/acs.jmedchem.9b00184] |
Source
Source(1):