| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660170
Max Phase: Preclinical
Molecular Formula: C13H11F3N4O2
Molecular Weight: 312.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1Cc2cn(-c3cccc(C(F)(F)F)c3)nc2N(O)C1=O
Standard InChI: InChI=1S/C13H11F3N4O2/c14-13(15,16)8-2-1-3-9(5-8)19-6-7-4-10(17)12(21)20(22)11(7)18-19/h1-3,5-6,10,22H,4,17H2/t10-/m0/s1
Standard InChI Key: BKYWCRVBBMWFCT-JTQLQIEISA-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: 312.25 | Molecular Weight (Monoisotopic): 312.0834 | AlogP: 1.50 | #Rotatable Bonds: 1 |
| 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: 7.05 | CX Basic pKa: 8.05 | CX LogP: 1.12 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -1.19 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):