| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633288
Max Phase: Preclinical
Molecular Formula: C11H12ClF3N2O2S
Molecular Weight: 328.74
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(NC1CCNC1)c1ccc(Cl)cc1C(F)(F)F
Standard InChI: InChI=1S/C11H12ClF3N2O2S/c12-7-1-2-10(9(5-7)11(13,14)15)20(18,19)17-8-3-4-16-6-8/h1-2,5,8,16-17H,3-4,6H2
Standard InChI Key: QZAHAJXUNQMERU-UHFFFAOYSA-N
Associated Targets(Human)
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial 207 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 328.74 | Molecular Weight (Monoisotopic): 328.0260 | AlogP: 2.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.20 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 9.83 | CX LogP: 0.85 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.89 | Np Likeness Score: -1.74 |
References
| 1. Kalliokoski T, Rummakko P, Rantanen M, Blaesse M, Augustin M, Ummenthala GR, Choudhary S, Venäläinen J.. (2020) Discovery of sulfonamides and 9-oxo-2,8-diazaspiro[5,5]undecane-2-carboxamides as human kynurenine aminotransferase 2 (KAT2) inhibitors., 30 (8): [PMID:32113843] [10.1016/j.bmcl.2020.127060] |
Source
Source(1):