| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347109
Max Phase: Preclinical
Molecular Formula: C12H12N4O2
Molecular Weight: 244.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1Cc2nn(-c3ccccc3)cc2N(O)C1=O
Standard InChI: InChI=1S/C12H12N4O2/c13-9-6-10-11(16(18)12(9)17)7-15(14-10)8-4-2-1-3-5-8/h1-5,7,9,18H,6,13H2/t9-/m0/s1
Standard InChI Key: LHLQHHDRLPOVCF-VIFPVBQESA-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: 244.25 | Molecular Weight (Monoisotopic): 244.0960 | AlogP: 0.48 | #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: 8.06 | CX Basic pKa: 7.06 | CX LogP: -0.23 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.58 |
References
| 1. Dounay AB, Anderson M, Bechle BM, Evrard E, Gan X, Kim JY, McAllister LA, Pandit J, Rong S, Salafia MA, Tuttle JB, Zawadzke LE, Verhoest PR.. (2013) PF-04859989 as a template for structure-based drug design: identification of new pyrazole series of irreversible KAT II inhibitors with improved lipophilic efficiency., 23 (7): [PMID:23466229] [10.1016/j.bmcl.2013.02.039] |
| 2. (2015) KAT II inhibitors, |
Source
Source(2):