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ID: ALA3213361
Max Phase: Preclinical
Molecular Formula: C15H16N2O2S
Molecular Weight: 288.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\OC(=O)c1ccc(C)cc1)c1sc(C)nc1C
Standard InChI: InChI=1S/C15H16N2O2S/c1-9-5-7-13(8-6-9)15(18)19-17-11(3)14-10(2)16-12(4)20-14/h5-8H,1-4H3/b17-11+
Standard InChI Key: LBYAKKXSCLOQGJ-GZTJUZNOSA-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: 288.37 | Molecular Weight (Monoisotopic): 288.0932 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.52 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -1.52 |
References
| 1. PubChem BioAssay data set, |
