ID: ALA343715
Chembl Id: CHEMBL343715
Cas Number: 101533-57-7
PubChem CID: 23274869
Max Phase: Preclinical
Molecular Formula: C13H10N2O2S
Molecular Weight: 258.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
Standard InChI: InChI=1S/C13H10N2O2S/c14-9-10-1-5-12(6-2-10)18(16,17)13-7-3-11(15)4-8-13/h1-8H,15H2
Standard InChI Key: FDEXQTPYOIODAT-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: 258.30 | Molecular Weight (Monoisotopic): 258.0463 | AlogP: 1.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.93 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.30 |
| 1. 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(1):
