ID: ALA424035
Chembl Id: CHEMBL424035
PubChem CID: 10776642
Max Phase: Preclinical
Molecular Formula: C13H9NS2
Molecular Weight: 243.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c3c([nH]c2c1)-c1ccsc1SC3
Standard InChI: InChI=1S/C13H9NS2/c1-2-4-11-8(3-1)10-7-16-13-9(5-6-15-13)12(10)14-11/h1-6,14H,7H2
Standard InChI Key: WRZGPZGAXXPZSR-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 243.36 | Molecular Weight (Monoisotopic): 243.0176 | AlogP: 4.50 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 15.79 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.37 | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.61 | Np Likeness Score: -0.33 |
| 1. Ostrovidov S, Franck P, Joseph D, Martarello L, Kirsch G, Belleville F, Nabet P, Dousset B.. (2000) Screening of new antioxidant molecules using flow cytometry., 43 (9): [PMID:10794693] [10.1021/jm991019j] |
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