| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413938
Max Phase: Preclinical
Molecular Formula: C22H15ClO4
Molecular Weight: 378.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3c(OC(=O)c4ccc(Cl)cc4)cccc3o2)cc1
Standard InChI: InChI=1S/C22H15ClO4/c1-25-17-11-7-14(8-12-17)21-13-18-19(26-21)3-2-4-20(18)27-22(24)15-5-9-16(23)10-6-15/h2-13H,1H3
Standard InChI Key: GCGXLWJEONFPLM-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Trypanosoma brucei gambiense 523 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 378.81 | Molecular Weight (Monoisotopic): 378.0659 | AlogP: 5.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 5.81 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -0.24 |
References
| 1. Thévenin M, Thoret S, Grellier P, Dubois J.. (2013) Synthesis of polysubstituted benzofuran derivatives as novel inhibitors of parasitic growth., 21 (17): [PMID:23902828] [10.1016/j.bmc.2013.07.002] |
Source
Source(1):