ID: ALA3675782
Chembl Id: CHEMBL3675782
PubChem CID: 66601991
Max Phase: Preclinical
Molecular Formula: C13H9F2N3O
Molecular Weight: 261.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCc1c(F)cc2[nH]c(-c3ccccn3)nc2c1F
Standard InChI: InChI=1S/C13H9F2N3O/c14-8-5-10-12(11(15)7(8)6-19)18-13(17-10)9-3-1-2-4-16-9/h1-5,19H,6H2,(H,17,18)
Standard InChI Key: AAXRZVCLLWZNGH-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: 261.23 | Molecular Weight (Monoisotopic): 261.0714 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.80 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.90 | CX Basic pKa: 1.39 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: -0.95 |
| 1. (2014) Inhibitors of inv(16) leukemia, |
Source(1):
