| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660167
Max Phase: Preclinical
Molecular Formula: C15H15F3N4O2
Molecular Weight: 340.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc2c(c1Cc1ccc(C(F)(F)F)cc1)C[C@H](N)C(=O)N2O
Standard InChI: InChI=1S/C15H15F3N4O2/c1-21-12(6-8-2-4-9(5-3-8)15(16,17)18)10-7-11(19)14(23)22(24)13(10)20-21/h2-5,11,24H,6-7,19H2,1H3/t11-/m0/s1
Standard InChI Key: OIEJYMFRHARDIG-NSHDSACASA-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: Small molecule | 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: 340.30 | Molecular Weight (Monoisotopic): 340.1147 | AlogP: 1.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.07 | CX Basic pKa: 8.08 | CX LogP: 1.34 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.51 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):