| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347358
Max Phase: Preclinical
Molecular Formula: C27H23BrN2O3S2
Molecular Weight: 567.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccc(CSc2ccccc2)cc1
Standard InChI: InChI=1S/C27H23BrN2O3S2/c28-22-8-7-9-24(18-22)30(35(32,33)26-12-5-2-6-13-26)19-27(31)29-23-16-14-21(15-17-23)20-34-25-10-3-1-4-11-25/h1-18H,19-20H2,(H,29,31)
Standard InChI Key: SPHURQMCZFEADU-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
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 |
|---|
Properties
| Molecular Weight: 567.53 | Molecular Weight (Monoisotopic): 566.0333 | AlogP: 6.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.92 | CX Basic pKa: | CX LogP: 6.61 | CX LogD: 6.61 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: -1.94 |
References
| 1. Song Y, Jin H, Liu X, Zhu L, Huang J, Li H.. (2013) Discovery of non-peptide inhibitors of Plasmepsin II by structure-based virtual screening., 23 (7): [PMID:23466235] [10.1016/j.bmcl.2013.01.128] |
Source
Source(1):