ID: ALA3675789
Chembl Id: CHEMBL3675789
PubChem CID: 49805187
Max Phase: Preclinical
Molecular Formula: C18H11F3N4O
Molecular Weight: 356.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)Oc1cc(-c2cccnc2)c2nc(-c3ccccn3)[nH]c2c1
Standard InChI: InChI=1S/C18H11F3N4O/c19-18(20,21)26-12-8-13(11-4-3-6-22-10-11)16-15(9-12)24-17(25-16)14-5-1-2-7-23-14/h1-10H,(H,24,25)
Standard InChI Key: LZCLXSWMGVLSBC-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: 356.31 | Molecular Weight (Monoisotopic): 356.0885 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.69 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.08 | CX Basic pKa: 4.55 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -1.10 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
