ID: ALA3675781
Chembl Id: CHEMBL3675781
PubChem CID: 49804934
Max Phase: Preclinical
Molecular Formula: C12H6F3N3
Molecular Weight: 249.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1cc2[nH]c(-c3ccccn3)nc2c(F)c1F
Standard InChI: InChI=1S/C12H6F3N3/c13-6-5-8-11(10(15)9(6)14)18-12(17-8)7-3-1-2-4-16-7/h1-5H,(H,17,18)
Standard InChI Key: QFGZGWIKTOENCL-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: 249.19 | Molecular Weight (Monoisotopic): 249.0514 | AlogP: 3.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.21 | CX Basic pKa: 1.57 | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -1.55 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
