ID: ALA50231
Chembl Id: CHEMBL50231
PubChem CID: 10061572
Max Phase: Preclinical
Molecular Formula: C15H12N2OS
Molecular Weight: 268.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2[nH]c3ccc4nc(C)sc4c3c2c1
Standard InChI: InChI=1S/C15H12N2OS/c1-8-16-13-6-5-12-14(15(13)19-8)10-7-9(18-2)3-4-11(10)17-12/h3-7,17H,1-2H3
Standard InChI Key: WGYJBIHHKQNFOG-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: 268.34 | Molecular Weight (Monoisotopic): 268.0670 | AlogP: 4.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.98 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.56 | Np Likeness Score: -0.75 |
| 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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