ID: ALA2299193
Chembl Id: CHEMBL2299193
Cas Number: 92964-70-0
PubChem CID: 76313384
Max Phase: Preclinical
Molecular Formula: C16H12O2S
Molecular Weight: 268.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2cc3ccccc3c(=S)o2)cc1
Standard InChI: InChI=1S/C16H12O2S/c1-17-13-8-6-11(7-9-13)15-10-12-4-2-3-5-14(12)16(19)18-15/h2-10H,1H3
Standard InChI Key: XYTKNWYWECMBKN-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: 268.34 | Molecular Weight (Monoisotopic): 268.0558 | AlogP: 4.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 22.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.62 | Np Likeness Score: -0.13 |
| 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] |
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