ID: ALA52222
Chembl Id: CHEMBL52222
Cas Number: 175660-55-6
PubChem CID: 10106307
Max Phase: Preclinical
Molecular Formula: C15H11NOS
Molecular Weight: 253.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2[nH]c3c4ccsc4ccc3c2c1
Standard InChI: InChI=1S/C15H11NOS/c1-17-9-2-4-13-12(8-9)10-3-5-14-11(6-7-18-14)15(10)16-13/h2-8,16H,1H3
Standard InChI Key: WSOYKZJYTPFYCW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 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: 253.33 | Molecular Weight (Monoisotopic): 253.0561 | AlogP: 4.54 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.81 | CX LogD: 3.81 |
| Aromatic Rings: 4 | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: -0.74 |
| 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] |
Source(1):
