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ID: ALA3211410
Max Phase: Preclinical
Molecular Formula: C15H16N2O3S2
Molecular Weight: 336.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccccc1)C1CC1
Standard InChI: InChI=1S/C15H16N2O3S2/c18-14(10-6-7-10)16-15-17(11-4-2-1-3-5-11)12-8-22(19,20)9-13(12)21-15/h1-5,10,12-13H,6-9H2/b16-15-
Standard InChI Key: IUIJJJTVQKVGAS-NXVVXOECSA-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: 336.44 | Molecular Weight (Monoisotopic): 336.0602 | AlogP: 1.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.29 | CX LogD: 1.29 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.90 |
References
| 1. PubChem BioAssay data set, |
