| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347357
Max Phase: Preclinical
Molecular Formula: C23H18ClN5S
Molecular Weight: 431.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(S)NN/C(=C\c1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H18ClN5S/c24-17-10-8-15(9-11-17)20(28-29-23(25)30)14-21-18-6-2-1-5-16(18)13-22(27-21)19-7-3-4-12-26-19/h1-14,28H,(H3,25,29,30)/b20-14-
Standard InChI Key: ZSZCHUWOCICJNX-ZHZULCJRSA-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: 431.95 | Molecular Weight (Monoisotopic): 431.0971 | AlogP: 5.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.69 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.31 | CX Basic pKa: 14.02 | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.15 | Np Likeness Score: -0.73 |
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):