ID: ALA5189281
Chembl Id: CHEMBL5189281
PubChem CID: 168282361
Max Phase: Preclinical
Molecular Formula: C11H9N5O2
Molecular Weight: 243.23
Associated Items:
Canonical SMILES: CCN1C(=O)C(=O)c2cc(-c3nnn[nH]3)ccc21
Standard InChI: InChI=1S/C11H9N5O2/c1-2-16-8-4-3-6(10-12-14-15-13-10)5-7(8)9(17)11(16)18/h3-5H,2H2,1H3,(H,12,13,14,15)
Standard InChI Key: LTVVUNCYVPIJQH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 243.23 | Molecular Weight (Monoisotopic): 243.0756 | AlogP: 0.42 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.84 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.28 | CX Basic pKa: ┄ | CX LogP: 0.45 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: -1.63 |
| 1. Maksimovic I, Finkin-Groner E, Fukase Y, Zheng Q, Sun S, Michino M, Huggins DJ, Myers RW, David Y.. (2021) Deglycase-activity oriented screening to identify DJ-1 inhibitors., 12 (7.0): [PMID:34355187] [10.1039/D1MD00062D] |
Source(1):
