ID: ALA5281282
Chembl Id: CHEMBL5281282
Max Phase: Preclinical
Molecular Formula: C15H18N2O3S
Molecular Weight: 306.39
Associated Items:
Canonical SMILES: CC1CCN(S(=O)(=O)c2ccc(-c3ccno3)cc2)CC1
Standard InChI: InChI=1S/C15H18N2O3S/c1-12-7-10-17(11-8-12)21(18,19)14-4-2-13(3-5-14)15-6-9-16-20-15/h2-6,9,12H,7-8,10-11H2,1H3
Standard InChI Key: FMKFQZABOMMRKM-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: | 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: 306.39 | Molecular Weight (Monoisotopic): 306.1038 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.15 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -1.86 |
| 1. Wan Y, Fang G, Chen H, Deng X, Tang Z.. (2021) Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation., 226 [PMID:34530384] [10.1016/j.ejmech.2021.113837] |
Source(1):
