| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660162
Max Phase: Preclinical
Molecular Formula: C15H18N4O3
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)cc1
Standard InChI: InChI=1S/C15H18N4O3/c1-18-14-11(8-12(16)15(20)19(14)21)13(17-18)7-9-3-5-10(22-2)6-4-9/h3-6,12,21H,7-8,16H2,1-2H3/t12-/m0/s1
Standard InChI Key: JIZRZIAYUZMNRF-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: 302.33 | Molecular Weight (Monoisotopic): 302.1379 | AlogP: 0.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.11 | CX Basic pKa: 7.13 | CX LogP: -0.01 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -0.31 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):