ID: ALA1161789
Chembl Id: CHEMBL1161789
Cas Number: 4720-61-0
PubChem CID: 162569
Max Phase: Preclinical
Molecular Formula: C10H11NO3S3
Molecular Weight: 289.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(O)CCCSc1nc2ccccc2s1
Standard InChI: InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
Standard InChI Key: XBNHRNFODJOFRU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 289.40 | Molecular Weight (Monoisotopic): 288.9901 | AlogP: 2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.26 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -1.28 | CX Basic pKa: 1.11 | CX LogP: 0.30 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.52 | Np Likeness Score: -1.90 |
| 1. Graves AP, Brenk R, Shoichet BK.. (2005) Decoys for docking., 48 (11): [PMID:15916423] [10.1021/jm0491187] |
| 2. 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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