| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660156
Max Phase: Preclinical
Molecular Formula: C13H14N4O2
Molecular Weight: 258.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1Cc2nn(Cc3ccccc3)cc2N(O)C1=O
Standard InChI: InChI=1S/C13H14N4O2/c14-10-6-11-12(17(19)13(10)18)8-16(15-11)7-9-4-2-1-3-5-9/h1-5,8,10,19H,6-7,14H2/t10-/m0/s1
Standard InChI Key: NBCXWEZZMQGUGK-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: 258.28 | Molecular Weight (Monoisotopic): 258.1117 | AlogP: 0.54 | #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: 8.09 | CX Basic pKa: 7.08 | CX LogP: -0.15 | CX LogD: -0.09 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: -0.52 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):