| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273354
Max Phase: Preclinical
Molecular Formula: C10H12N4O3S2
Molecular Weight: 300.37
Associated Items:
Representations
Canonical SMILES: COCCCNc1nnc(-c2ccc([N+](=O)[O-])s2)s1
Standard InChI: InChI=1S/C10H12N4O3S2/c1-17-6-2-5-11-10-13-12-9(19-10)7-3-4-8(18-7)14(15)16/h3-4H,2,5-6H2,1H3,(H,11,13)
Standard InChI Key: UXYUOFGJQDEMHE-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania major 2877 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: 300.37 | Molecular Weight (Monoisotopic): 300.0351 | AlogP: 2.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 90.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.78 | CX Basic pKa: 0.06 | CX LogP: 1.83 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -2.28 |
References
| 1. Kapil S, Singh PK, Silakari O.. (2018) An update on small molecule strategies targeting leishmaniasis., 157 [PMID:30099256] [10.1016/j.ejmech.2018.08.012] |
Source
Source(1):