ID: ALA76981
Chembl Id: CHEMBL76981
Cas Number: 105456-64-2
PubChem CID: 23275999
Max Phase: Preclinical
Molecular Formula: C15H17NO5S
Molecular Weight: 323.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(OC)c(S(=O)(=O)c2ccc(N)cc2)c(OC)c1
Standard InChI: InChI=1S/C15H17NO5S/c1-19-11-8-13(20-2)15(14(9-11)21-3)22(17,18)12-6-4-10(16)5-7-12/h4-9H,16H2,1-3H3
Standard InChI Key: USQXQBYCUXEKET-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: 323.37 | Molecular Weight (Monoisotopic): 323.0827 | AlogP: 2.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.89 | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.61 |
| 1. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C.. (1989) Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency., 32 (10): [PMID:2677378] [10.1021/jm00130a028] |
| 2. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C.. (1987) Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides., 30 (3): [PMID:3546688] [10.1021/jm00386a004] |
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