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ID: ALA2006516
Max Phase: Preclinical
Molecular Formula: C15H10ClFN2O3S
Molecular Weight: 352.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)ccc2[nH]1
Standard InChI: InChI=1S/C15H10ClFN2O3S/c16-12-8-10(2-4-13(12)17)19-23(21,22)11-3-5-14-9(7-11)1-6-15(20)18-14/h1-8,19H,(H,18,20)
Standard InChI Key: FJHQZUYWKWFVTO-UHFFFAOYSA-N
Associated Targets(Human)
DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 352.77 | Molecular Weight (Monoisotopic): 352.0085 | AlogP: 3.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 2.83 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):