| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA78419
Max Phase: Preclinical
Molecular Formula: C15H17NO2S
Molecular Weight: 275.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(S(=O)(=O)c2ccc(N)cc2)c(C)c1
Standard InChI: InChI=1S/C15H17NO2S/c1-10-8-11(2)15(12(3)9-10)19(17,18)14-6-4-13(16)5-7-14/h4-9H,16H2,1-3H3
Standard InChI Key: CSKHUPCUDIULCD-UHFFFAOYSA-N
Associated Targets(non-human)
folP Dihydropteroate synthase (129 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 275.37 | Molecular Weight (Monoisotopic): 275.0980 | AlogP: 3.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.16 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -1.07 |
References
| 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] |
Source
Source(1):