| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636981
Max Phase: Preclinical
Molecular Formula: C22H32ClN3O2
Molecular Weight: 405.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)N2CCCC3(CCC(=O)N(CCC(C)C)C3)C2)cc1Cl
Standard InChI: InChI=1S/C22H32ClN3O2/c1-16(2)8-12-25-14-22(10-7-20(25)27)9-4-11-26(15-22)21(28)24-18-6-5-17(3)19(23)13-18/h5-6,13,16H,4,7-12,14-15H2,1-3H3,(H,24,28)
Standard InChI Key: ZBXUUHPQYSCZPY-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: 405.97 | Molecular Weight (Monoisotopic): 405.2183 | AlogP: 4.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -1.17 |
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):