| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4633911
Max Phase: Preclinical
Molecular Formula: C20H27N3O3
Molecular Weight: 357.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)N2CCCC3(CCC(=O)N(C4CC4)C3)C2)cc1
Standard InChI: InChI=1S/C20H27N3O3/c1-26-17-7-3-15(4-8-17)21-19(25)22-12-2-10-20(13-22)11-9-18(24)23(14-20)16-5-6-16/h3-4,7-8,16H,2,5-6,9-14H2,1H3,(H,21,25)
Standard InChI Key: IPXGBJBXPNSNFW-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: 357.45 | Molecular Weight (Monoisotopic): 357.2052 | AlogP: 3.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -0.84 |
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] |
| 2. 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):