The store will not work correctly when cookies are disabled.
ID: ALA1736548
Max Phase: Preclinical
Molecular Formula: C17H17NO4S
Molecular Weight: 331.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1
Standard InChI: InChI=1S/C17H17NO4S/c1-20-13-4-2-12(3-5-13)18-17(19)11-23-14-6-7-15-16(10-14)22-9-8-21-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)
Standard InChI Key: ALVRRAUOLORQPG-UHFFFAOYSA-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: 331.39 | Molecular Weight (Monoisotopic): 331.0878 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -1.65 |
References
| 1. PubChem BioAssay data set, |
