ID: ALA5220838
Chembl Id: CHEMBL5220838
PubChem CID: 168298053
Max Phase: Preclinical
Molecular Formula: C19H15F3N4
Molecular Weight: 356.35
Associated Items:
Canonical SMILES: FC(F)(F)c1c(-c2ccc3[nH]ccc3c2)ccn2c(CC3CC3)nnc12
Standard InChI: InChI=1S/C19H15F3N4/c20-19(21,22)17-14(12-3-4-15-13(10-12)5-7-23-15)6-8-26-16(9-11-1-2-11)24-25-18(17)26/h3-8,10-11,23H,1-2,9H2
Standard InChI Key: BZLJSFMEJNOLIT-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: | 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: 356.35 | Molecular Weight (Monoisotopic): 356.1249 | AlogP: 4.85 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.12 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.85 |
| 1. Callis TB, Garrett TR, Montgomery AP, Danon JJ, Kassiou M.. (2022) Recent Scaffold Hopping Applications in Central Nervous System Drug Discovery., 65 (20.0): [PMID:36206553] [10.1021/acs.jmedchem.2c00969] |
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