ID: ALA3675788
Chembl Id: CHEMBL3675788
PubChem CID: 86766119
Max Phase: Preclinical
Molecular Formula: C13H9N3O2
Molecular Weight: 239.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=COc1ccc2nc(-c3ccccn3)[nH]c2c1
Standard InChI: InChI=1S/C13H9N3O2/c17-8-18-9-4-5-10-12(7-9)16-13(15-10)11-3-1-2-6-14-11/h1-8H,(H,15,16)
Standard InChI Key: ZBUGDSFQUUHGDU-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: Small molecule | 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: 239.23 | Molecular Weight (Monoisotopic): 239.0695 | AlogP: 2.16 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.18 | CX Basic pKa: 2.36 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: -0.68 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
