ID: ALA3675794
Chembl Id: CHEMBL3675794
PubChem CID: 49805191
Max Phase: Preclinical
Molecular Formula: C13H7F4N3O
Molecular Weight: 297.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1cccnc1-c1nc2ccc(OC(F)(F)F)cc2[nH]1
Standard InChI: InChI=1S/C13H7F4N3O/c14-8-2-1-5-18-11(8)12-19-9-4-3-7(6-10(9)20-12)21-13(15,16)17/h1-6H,(H,19,20)
Standard InChI Key: AJBCOCZSWAXLPI-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: 297.21 | Molecular Weight (Monoisotopic): 297.0525 | AlogP: 3.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.72 | CX Basic pKa: 1.97 | CX LogP: 4.03 | CX LogD: 4.02 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -1.37 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
