| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660159
Max Phase: Preclinical
Molecular Formula: C13H14N4O2
Molecular Weight: 258.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c2c(nn1-c1ccccc1)C[C@H](N)C(=O)N2O
Standard InChI: InChI=1S/C13H14N4O2/c1-8-12-11(7-10(14)13(18)17(12)19)15-16(8)9-5-3-2-4-6-9/h2-6,10,19H,7,14H2,1H3/t10-/m0/s1
Standard InChI Key: RDFYMAJPWOBARC-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: 0.79 | #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: 7.03 | CX Basic pKa: 7.99 | CX LogP: -0.10 | CX LogD: 0.00 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.84 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):