| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207964
Max Phase: Preclinical
Molecular Formula: C19H19BrN4S
Molecular Weight: 415.36
Associated Items:
Representations
Canonical SMILES: CCc1ccc(NC(=S)N/N=C/c2c[nH]c3c(C)cc(Br)cc23)cc1
Standard InChI: InChI=1S/C19H19BrN4S/c1-3-13-4-6-16(7-5-13)23-19(25)24-22-11-14-10-21-18-12(2)8-15(20)9-17(14)18/h4-11,21H,3H2,1-2H3,(H2,23,24,25)/b22-11+
Standard InChI Key: RWEQQNAYZPZETM-SSDVNMTOSA-N
Associated Targets(non-human)
Leishmania infantum 5912 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: 415.36 | Molecular Weight (Monoisotopic): 414.0514 | AlogP: 5.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 1.90 | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: -1.76 |
References
| 1. Gupta O, Pradhan T, Bhatia R, Monga V.. (2021) Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships., 223 [PMID:34171661] [10.1016/j.ejmech.2021.113606] |
Source
Source(1):