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ID: ALA1736578
Max Phase: Preclinical
Molecular Formula: C14H10ClFN4O2S
Molecular Weight: 352.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(F)cc1
Standard InChI: InChI=1S/C14H10ClFN4O2S/c15-10-1-6-14(20-9-17-8-18-20)13(7-10)19-23(21,22)12-4-2-11(16)3-5-12/h1-9,19H
Standard InChI Key: MSIPWVKVSZYKSV-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: 352.78 | Molecular Weight (Monoisotopic): 352.0197 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: 1.53 | CX LogP: 2.61 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -2.76 |
References
| 1. PubChem BioAssay data set, |
