ID: ALA1596561
Chembl Id: CHEMBL1596561
Cas Number: 436088-54-9
PubChem CID: 3145958
Max Phase: Preclinical
Molecular Formula: C12H14F3N3O2
Molecular Weight: 289.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C2CC(C(F)(F)F)n3nc(C(=O)O)cc3N2)CC1
Standard InChI: InChI=1S/C12H14F3N3O2/c1-11(2-3-11)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,2-3,5H2,1H3,(H,19,20)
Standard InChI Key: NNCJNZLSIUWYRF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 289.26 | Molecular Weight (Monoisotopic): 289.1038 | AlogP: 2.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.15 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.92 | CX Basic pKa: 0.54 | CX LogP: 2.13 | CX LogD: -1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.88 | Np Likeness Score: -0.48 |
| 1. PubChem BioAssay data set, |
| 2. 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] |
Source(2):
