| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA310676
Max Phase: Preclinical
Molecular Formula: C14H15NO2S
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)c2ccc(N)cc2)c(C)c1
Standard InChI: InChI=1S/C14H15NO2S/c1-10-3-8-14(11(2)9-10)18(16,17)13-6-4-12(15)5-7-13/h3-9H,15H2,1-2H3
Standard InChI Key: YTPKVTAYQVPKRC-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: 261.35 | Molecular Weight (Monoisotopic): 261.0823 | AlogP: 2.72 | #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: 2.12 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: -1.44 |
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):