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ID: ALA3213693
Max Phase: Preclinical
Molecular Formula: C17H18N2O4S
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C17H18N2O4S/c1-2-3-13-4-7-15(8-5-13)24(20,21)19-18-11-14-6-9-16-17(10-14)23-12-22-16/h4-11,19H,2-3,12H2,1H3/b18-11-
Standard InChI Key: IDYHASQPWOAFAP-WQRHYEAKSA-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: 346.41 | Molecular Weight (Monoisotopic): 346.0987 | AlogP: 2.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 0.16 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
