ID: ALA5192352
Chembl Id: CHEMBL5192352
PubChem CID: 3129892
Max Phase: Preclinical
Molecular Formula: C12H9N5O3S2
Molecular Weight: 335.37
Associated Items:
Canonical SMILES: O=C(CSc1nc2ccccc2[nH]1)Nc1ncc([N+](=O)[O-])s1
Standard InChI: InChI=1S/C12H9N5O3S2/c18-9(16-11-13-5-10(22-11)17(19)20)6-21-12-14-7-3-1-2-4-8(7)15-12/h1-5H,6H2,(H,14,15)(H,13,16,18)
Standard InChI Key: IRHPCJOGNMKBHW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 335.37 | Molecular Weight (Monoisotopic): 335.0147 | AlogP: 2.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.53 | CX Basic pKa: 4.19 | CX LogP: 2.62 | CX LogD: 2.40 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.42 | Np Likeness Score: -2.93 |
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2022) Examination of multiple Trypanosoma cruzi targets in a new drug discovery approach for Chagas disease., 58 [PMID:35189560] [10.1016/j.bmc.2021.116577] |
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