| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5278678
Max Phase: Preclinical
Molecular Formula: C18H18N4O6S2
Molecular Weight: 450.50
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCNC(=O)CSc2nnc(-c3ccc([N+](=O)[O-])o3)s2)cc1OC
Standard InChI: InChI=1S/C18H18N4O6S2/c1-26-12-4-3-11(9-14(12)27-2)7-8-19-15(23)10-29-18-21-20-17(30-18)13-5-6-16(28-13)22(24)25/h3-6,9H,7-8,10H2,1-2H3,(H,19,23)
Standard InChI Key: YAEMOANKBHMOJR-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: 450.50 | Molecular Weight (Monoisotopic): 450.0668 | AlogP: 3.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: -1.75 |
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):