| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3686862
Max Phase: Preclinical
Molecular Formula: C14H16N4O2
Molecular Weight: 272.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc2c(c1Cc1ccccc1)C[C@@H](N)C(=O)N2O
Standard InChI: InChI=1S/C14H16N4O2/c1-17-12(7-9-5-3-2-4-6-9)10-8-11(15)14(19)18(20)13(10)16-17/h2-6,11,20H,7-8,15H2,1H3/t11-/m1/s1
Standard InChI Key: KWMHQOBVNHUTBY-LLVKDONJSA-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: 272.31 | Molecular Weight (Monoisotopic): 272.1273 | AlogP: 0.62 | #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: 0.47 | CX LogD: 0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -0.17 |
References
| 1. (2015) KAT II inhibitors, |
Source
Source(1):