ID: ALA3675786
Chembl Id: CHEMBL3675786
PubChem CID: 49805064
Max Phase: Preclinical
Molecular Formula: C13H7ClF3N3
Molecular Weight: 297.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(Cl)c2[nH]c(-c3ccccn3)nc2c1
Standard InChI: InChI=1S/C13H7ClF3N3/c14-8-5-7(13(15,16)17)6-10-11(8)20-12(19-10)9-3-1-2-4-18-9/h1-6H,(H,19,20)
Standard InChI Key: IVOJGCYAJQQAPS-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: 297.67 | Molecular Weight (Monoisotopic): 297.0281 | AlogP: 4.30 | #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: 9.35 | CX Basic pKa: 1.97 | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.70 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
