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ID: ALA1535447
Max Phase: Preclinical
Molecular Formula: C13H16N2O2S
Molecular Weight: 264.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(CNC(=O)c1ccco1)c1cccs1
Standard InChI: InChI=1S/C13H16N2O2S/c1-15(2)10(12-6-4-8-18-12)9-14-13(16)11-5-3-7-17-11/h3-8,10H,9H2,1-2H3,(H,14,16)
Standard InChI Key: QSKRFHUUEBOUFR-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: 264.35 | Molecular Weight (Monoisotopic): 264.0932 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.72 | CX LogP: 1.82 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
