| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660161
Max Phase: Preclinical
Molecular Formula: C9H14N4O2
Molecular Weight: 210.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1cc2c(n1)N(O)C(=O)[C@@H](N)C2
Standard InChI: InChI=1S/C9H14N4O2/c1-5(2)12-4-6-3-7(10)9(14)13(15)8(6)11-12/h4-5,7,15H,3,10H2,1-2H3/t7-/m0/s1
Standard InChI Key: GXFHBMAGBQZBDV-ZETCQYMHSA-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: 210.24 | Molecular Weight (Monoisotopic): 210.1117 | AlogP: 0.07 | #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: 7.07 | CX Basic pKa: 8.07 | CX LogP: -0.62 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -0.33 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):