| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219907
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O3S
Molecular Weight: 466.99
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(Nc2c3ccc(Cl)cc3nc3ccc(OC)cc23)sc2c1CCCC2
Standard InChI: InChI=1S/C25H23ClN2O3S/c1-3-31-25(29)22-17-6-4-5-7-21(17)32-24(22)28-23-16-10-8-14(26)12-20(16)27-19-11-9-15(30-2)13-18(19)23/h8-13H,3-7H2,1-2H3,(H,27,28)
Standard InChI Key: MNALULFQULBOGW-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 466.99 | Molecular Weight (Monoisotopic): 466.1118 | AlogP: 6.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 60.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.96 | CX Basic pKa: 7.51 | CX LogP: 8.58 | CX LogD: 8.24 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: -1.38 |
References
| 1. Duvauchelle V, Meffre P, Benfodda Z.. (2022) Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery., 238 [PMID:35696863] [10.1016/j.ejmech.2022.114502] |
Source
Source(1):