| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347356
Max Phase: Preclinical
Molecular Formula: C22H20Cl2N2O
Molecular Weight: 399.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC(CNCc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
Standard InChI: InChI=1S/C22H20Cl2N2O/c23-16-6-8-21-19(10-16)20-11-17(24)7-9-22(20)26(21)14-18(27)13-25-12-15-4-2-1-3-5-15/h1-11,18,25,27H,12-14H2
Standard InChI Key: PNHFCVLKJMHHPH-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: 399.32 | Molecular Weight (Monoisotopic): 398.0953 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.19 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.93 | CX LogP: 5.25 | CX LogD: 3.72 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -0.96 |
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):