| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268042
Max Phase: Preclinical
Molecular Formula: C15H12N4O4S2
Molecular Weight: 376.42
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nnc(-c2ccc([N+](=O)[O-])o2)s1)NCc1ccccc1
Standard InChI: InChI=1S/C15H12N4O4S2/c20-12(16-8-10-4-2-1-3-5-10)9-24-15-18-17-14(25-15)11-6-7-13(23-11)19(21)22/h1-7H,8-9H2,(H,16,20)
Standard InChI Key: VYOFSXGMPQOLGN-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania major 2877 Activities
Peritoneal macrophage 1554 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 376.42 | Molecular Weight (Monoisotopic): 376.0300 | AlogP: 3.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.38 | Np Likeness Score: -2.35 |
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):