| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644941
Max Phase: Preclinical
Molecular Formula: C17H13F2N3O2S2
Molecular Weight: 393.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nnc(C2(c3ccccc3)CC2)s1)c1cc(F)cc(F)c1
Standard InChI: InChI=1S/C17H13F2N3O2S2/c18-12-8-13(19)10-14(9-12)26(23,24)22-16-21-20-15(25-16)17(6-7-17)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,21,22)
Standard InChI Key: DTAVYTSTQVMOGD-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: 393.44 | Molecular Weight (Monoisotopic): 393.0417 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| 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: 6.48 | CX Basic pKa: 0.03 | CX LogP: 3.80 | CX LogD: 3.12 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.42 |
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):