| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347111
Max Phase: Preclinical
Molecular Formula: C7H10N4O2
Molecular Weight: 182.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1ncc2c1N(O)C(=O)[C@@H](N)C2
Standard InChI: InChI=1S/C7H10N4O2/c1-10-6-4(3-9-10)2-5(8)7(12)11(6)13/h3,5,13H,2,8H2,1H3/t5-/m0/s1
Standard InChI Key: OETBHDOEBPITJA-YFKPBYRVSA-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: 182.18 | Molecular Weight (Monoisotopic): 182.0804 | AlogP: -0.97 | #Rotatable Bonds: 0 |
| 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: 8.12 | CX Basic pKa: 7.15 | CX LogP: -1.82 | CX LogD: -1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.51 | Np Likeness Score: -0.56 |
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. (2013) KAT II inhibitors, |
| 3. (2015) KAT II inhibitors, |
Source
Source(2):