ID: ALA5286150
Chembl Id: CHEMBL5286150
Max Phase: Preclinical
Molecular Formula: C15H15F3N4O
Molecular Weight: 324.31
Associated Items:
Canonical SMILES: Cc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)cc3N2)cc1
Standard InChI: InChI=1S/C15H15F3N4O/c1-8-2-4-9(5-3-8)10-6-12(15(16,17)18)22-13(20-10)7-11(21-22)14(19)23/h2-5,7,10,12,20H,6H2,1H3,(H2,19,23)
Standard InChI Key: CUOXDRIVQZAHTF-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: 324.31 | Molecular Weight (Monoisotopic): 324.1198 | AlogP: 2.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.68 | CX Basic pKa: 1.23 | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -1.39 |
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
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