ID: ALA2299191
Chembl Id: CHEMBL2299191
PubChem CID: 46242069
Max Phase: Preclinical
Molecular Formula: C15H16OS
Molecular Weight: 244.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=c1oc(C2CCCCC2)cc2ccccc12
Standard InChI: InChI=1S/C15H16OS/c17-15-13-9-5-4-8-12(13)10-14(16-15)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2
Standard InChI Key: YXZMXYOGNNBESL-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: 244.36 | Molecular Weight (Monoisotopic): 244.0922 | AlogP: 5.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 13.14 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -0.17 |
| 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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