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ID: ALA3213025
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S2
Molecular Weight: 360.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2ccccc2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
Standard InChI: InChI=1S/C17H16N2O3S2/c1-2-19-16(13-6-4-3-5-7-13)12-23-17(19)18-14-8-10-15(11-9-14)24(20,21)22/h3-12H,2H2,1H3,(H,20,21,22)/b18-17-
Standard InChI Key: BVQGWRSKFRSMFC-ZCXUNETKSA-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: 360.46 | Molecular Weight (Monoisotopic): 360.0602 | AlogP: 3.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.66 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.52 | CX Basic pKa: 3.41 | CX LogP: 3.88 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
