ID: ALA3675785
Chembl Id: CHEMBL3675785
Cas Number: 1256094-37-7
PubChem CID: 21613165
Max Phase: Preclinical
Molecular Formula: C13H8F3N3
Molecular Weight: 263.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc2nc(-c3ccccn3)[nH]c2c1
Standard InChI: InChI=1S/C13H8F3N3/c14-13(15,16)8-4-5-9-11(7-8)19-12(18-9)10-3-1-2-6-17-10/h1-7H,(H,18,19)
Standard InChI Key: IUGHBMGDOBKHKN-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: 263.22 | Molecular Weight (Monoisotopic): 263.0670 | AlogP: 3.64 | #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: 10.17 | CX Basic pKa: 2.21 | CX LogP: 3.33 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.73 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
