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ID: ALA4280394
Max Phase: Preclinical
Molecular Formula: C17H19NO7S2
Molecular Weight: 413.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCc1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCO2
Standard InChI: InChI=1S/C17H19NO7S2/c1-3-23-13(19)7-6-11-9-12(16-17(15(11)22-2)25-10-24-16)18-27(20,21)14-5-4-8-26-14/h4-5,8-9,18H,3,6-7,10H2,1-2H3
Standard InChI Key: VOXUFZBUCBCHDB-UHFFFAOYSA-N
Associated Targets(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: 413.47 | Molecular Weight (Monoisotopic): 413.0603 | AlogP: 2.78 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.16 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.82 | CX Basic pKa: | CX LogP: 2.46 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.87 |
References
| 1. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
| 2. (2018) Methods and compositions for inhibiting cnksr1, |
| 3. (2016) Compounds, compositions and methods for inhibiting cnksr1, |
