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ID: ALA3392630
Max Phase: Preclinical
Molecular Formula: C19H15ClFN3O3S
Molecular Weight: 419.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1
Standard InChI: InChI=1S/C19H15ClFN3O3S/c1-12-6-8-14(9-7-12)23-18(25)17-15(20)10-22-19(24-17)28(26,27)11-13-4-2-3-5-16(13)21/h2-10H,11H2,1H3,(H,23,25)
Standard InChI Key: QHTNLZLSLYSGAU-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: 419.87 | Molecular Weight (Monoisotopic): 419.0507 | AlogP: 3.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.00 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.64 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
