ID: ALA5271966
Chembl Id: CHEMBL5271966
Max Phase: Preclinical
Molecular Formula: C13H8O2S
Molecular Weight: 228.27
Associated Items:
Canonical SMILES: O=C1/C(=C/c2cccs2)Oc2ccccc21
Standard InChI: InChI=1S/C13H8O2S/c14-13-10-5-1-2-6-11(10)15-12(13)8-9-4-3-7-16-9/h1-8H/b12-8-
Standard InChI Key: ISQISRDFDBUCKK-WQLSENKSSA-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: | 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: 228.27 | Molecular Weight (Monoisotopic): 228.0245 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.31 |
| 1. Lazinski LM, Royal G, Robin M, Maresca M, Haudecoeur R.. (2022) Bioactive Aurones, Indanones, and Other Hemiindigoid Scaffolds: Medicinal Chemistry and Photopharmacology Perspectives., 65 (19.0): [PMID:36126323] [10.1021/acs.jmedchem.2c01150] |
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