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ID: ALA1602153
Max Phase: Preclinical
Molecular Formula: C17H22N2O4S2
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccs1
Standard InChI: InChI=1S/C17H22N2O4S2/c1-17(2,3)18-15(20)12-19(13-8-5-6-9-14(13)23-4)25(21,22)16-10-7-11-24-16/h5-11H,12H2,1-4H3,(H,18,20)
Standard InChI Key: QYENYZKIALVBNS-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: 382.51 | Molecular Weight (Monoisotopic): 382.1021 | AlogP: 2.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -2.14 |
References
| 1. PubChem BioAssay data set, |
