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ID: ALA1593761
Max Phase: Preclinical
Molecular Formula: C16H22N2O4S3
Molecular Weight: 402.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCC(C)C)s1
Standard InChI: InChI=1S/C16H22N2O4S3/c1-5-24(19,20)16-18-15(14(23-16)17-10-11(2)3)25(21,22)13-8-6-12(4)7-9-13/h6-9,11,17H,5,10H2,1-4H3
Standard InChI Key: CQTCIVRDJNEXJS-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: 402.56 | Molecular Weight (Monoisotopic): 402.0742 | AlogP: 3.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.76 | Np Likeness Score: -1.63 |
References
| 1. PubChem BioAssay data set, |
