ID: ALA50006
Chembl Id: CHEMBL50006
PubChem CID: 10854636
Max Phase: Preclinical
Molecular Formula: C18H16N2O3S
Molecular Weight: 340.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1c2[nH]c3ccc(OC)cc3c2cc2nc(C)sc12
Standard InChI: InChI=1S/C18H16N2O3S/c1-4-23-18(21)15-16-12(8-14-17(15)24-9(2)19-14)11-7-10(22-3)5-6-13(11)20-16/h5-8,20H,4H2,1-3H3
Standard InChI Key: RAGNAZDMUFQOMY-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: 340.40 | Molecular Weight (Monoisotopic): 340.0882 | AlogP: 4.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.01 | CX Basic pKa: 2.39 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.70 |
| 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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