ID: ALA2299195
Chembl Id: CHEMBL2299195
PubChem CID: 46242071
Max Phase: Preclinical
Molecular Formula: C13H8OS2
Molecular Weight: 244.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=c1oc(-c2cccs2)cc2ccccc12
Standard InChI: InChI=1S/C13H8OS2/c15-13-10-5-2-1-4-9(10)8-11(14-13)12-6-3-7-16-12/h1-8H
Standard InChI Key: WHOKEJXCPYYSOH-UHFFFAOYSA-N
| 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: 244.34 | Molecular Weight (Monoisotopic): 244.0017 | AlogP: 4.89 | #Rotatable Bonds: 1 |
| Polar Surface Area: 13.14 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.57 | Np Likeness Score: -1.06 |
| 1. Kirthana MV, Nawaz Khan F, Sivakumar PM, Doble M, Manivel P, Prabakaran K, Krishnakumar V. (2013) Antithyroid agents and QSAR studies: inhibition of lactoperoxidase-catalyzed iodination reaction by isochromene-1-thiones, 22 (10): [10.1007/s00044-013-0475-x] |
Source(1):
