| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660163
Max Phase: Preclinical
Molecular Formula: C15H18N4O2
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O
Standard InChI: InChI=1S/C15H18N4O2/c1-2-18-13(8-10-6-4-3-5-7-10)11-9-12(16)15(20)19(21)14(11)17-18/h3-7,12,21H,2,8-9,16H2,1H3/t12-/m0/s1
Standard InChI Key: VRCGFKBFAAAERR-LBPRGKRZSA-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: 286.33 | Molecular Weight (Monoisotopic): 286.1430 | AlogP: 1.10 | #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: 0.82 | CX LogD: 0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -0.40 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):