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ID: ALA3213534
Max Phase: Preclinical
Molecular Formula: C14H16N2O3S
Molecular Weight: 292.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)o1
Standard InChI: InChI=1S/C14H16N2O3S/c1-10-4-7-13(8-5-10)20(17,18)16-15-12(3)14-9-6-11(2)19-14/h4-9,16H,1-3H3/b15-12+
Standard InChI Key: VPIRQNZWLUYGDZ-NTCAYCPXSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 292.36 | Molecular Weight (Monoisotopic): 292.0882 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
