| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3660154
Max Phase: Preclinical
Molecular Formula: C14H16N4O3
Molecular Weight: 288.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(Cn2cc3c(n2)N(O)C(=O)[C@@H](N)C3)c1
Standard InChI: InChI=1S/C14H16N4O3/c1-21-11-4-2-3-9(5-11)7-17-8-10-6-12(15)14(19)18(20)13(10)16-17/h2-5,8,12,20H,6-7,15H2,1H3/t12-/m0/s1
Standard InChI Key: BLRMYKGPGPRKFX-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: 288.31 | Molecular Weight (Monoisotopic): 288.1222 | AlogP: 0.55 | #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: 7.07 | CX Basic pKa: 8.07 | CX LogP: 0.17 | CX LogD: 0.24 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.82 |
References
| 1. (2013) KAT II inhibitors, |
| 2. (2015) KAT II inhibitors, |
Source
Source(1):