ID: ALA1205554
Max Phase: Preclinical
Molecular Formula: C11H10O3S
Molecular Weight: 222.26
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Menaphthyl Sulfonate
Synonyms from Alternative Forms(1):
Canonical SMILES: O=S(=O)(O)Cc1ccc2ccccc2c1
Standard InChI: InChI=1S/C11H10O3S/c12-15(13,14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,12,13,14)
Standard InChI Key: IHYQMTYKGRHILX-UHFFFAOYSA-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: 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: 222.26 | Molecular Weight (Monoisotopic): 222.0351 | AlogP: 2.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.69 | CX Basic pKa: | CX LogP: 1.91 | CX LogD: -0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: -0.37 |
| 1. (2008) Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, |
| 2. Meanwell NA.. (2018) Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design., 61 (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788] |
Source(1):
