| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5219697
Max Phase: Preclinical
Molecular Formula: C24H20ClN3OS
Molecular Weight: 433.96
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3sc4c(c3C#N)CCCCC4)c2c1
Standard InChI: InChI=1S/C24H20ClN3OS/c1-29-15-8-10-20-18(12-15)23(17-9-7-14(25)11-21(17)27-20)28-24-19(13-26)16-5-3-2-4-6-22(16)30-24/h7-12H,2-6H2,1H3,(H,27,28)
Standard InChI Key: WDRAXDIHCZFYCR-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: 433.96 | Molecular Weight (Monoisotopic): 433.1016 | AlogP: 7.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 7.51 | CX LogP: 7.22 | CX LogD: 6.88 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -1.58 |
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):