| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647233
Max Phase: Preclinical
Molecular Formula: C19H18F3N3O2S2
Molecular Weight: 441.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(Cc1nnc(NS(=O)(=O)c2cc(F)cc(F)c2)s1)c1cccc(F)c1
Standard InChI: InChI=1S/C19H18F3N3O2S2/c1-11(2)17(12-4-3-5-13(20)6-12)10-18-23-24-19(28-18)25-29(26,27)16-8-14(21)7-15(22)9-16/h3-9,11,17H,10H2,1-2H3,(H,24,25)
Standard InChI Key: KRNZQAQFIHQJIO-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: 441.50 | Molecular Weight (Monoisotopic): 441.0793 | AlogP: 4.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.95 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.49 | CX Basic pKa: 0.44 | CX LogP: 4.77 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.83 |
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):