| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660164
Max Phase: Preclinical
Molecular Formula: C16H20N4O2
Molecular Weight: 300.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)n1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
Standard InChI: InChI=1S/C16H20N4O2/c1-10(2)19-14(8-11-6-4-3-5-7-11)12-9-13(17)16(21)20(22)15(12)18-19/h3-7,10,13,22H,8-9,17H2,1-2H3/t13-/m0/s1
Standard InChI Key: KTBFFEMTJRTXAE-ZDUSSCGKSA-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: 300.36 | Molecular Weight (Monoisotopic): 300.1586 | AlogP: 1.66 | #Rotatable Bonds: 3 |
| 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: 1.24 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -0.31 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):