ID: ALA3675792
Chembl Id: CHEMBL3675792
PubChem CID: 49805189
Max Phase: Preclinical
Molecular Formula: C16H14F3N3O3
Molecular Weight: 353.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1ccc(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)nc1
Standard InChI: InChI=1S/C16H14F3N3O3/c1-23-6-7-24-11-3-5-13(20-9-11)15-21-12-4-2-10(8-14(12)22-15)25-16(17,18)19/h2-5,8-9H,6-7H2,1H3,(H,21,22)
Standard InChI Key: QUHZPVGXUMNKLN-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: 353.30 | Molecular Weight (Monoisotopic): 353.0987 | AlogP: 3.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.31 | CX Basic pKa: 2.40 | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.40 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
