| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347360
Max Phase: Preclinical
Molecular Formula: C23H21N3O2S
Molecular Weight: 403.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cnc3ccccc3c2)cc1
Standard InChI: InChI=1S/C23H21N3O2S/c1-17-10-12-21(13-11-17)29(27,28)26-23-9-5-3-7-19(23)15-24-20-14-18-6-2-4-8-22(18)25-16-20/h2-14,16,24,26H,15H2,1H3
Standard InChI Key: BRNGINUGKLFUGJ-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: 403.51 | Molecular Weight (Monoisotopic): 403.1354 | AlogP: 4.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 71.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: 4.56 | CX LogP: 4.33 | CX LogD: 4.21 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.48 | Np Likeness Score: -1.74 |
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):