ID: ALA5272426
Chembl Id: CHEMBL5272426
Max Phase: Preclinical
Molecular Formula: C14H11ClF3N3O2
Molecular Weight: 345.71
Associated Items:
Canonical SMILES: O=C(O)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F
Standard InChI: InChI=1S/C14H11ClF3N3O2/c15-10-11(13(22)23)20-21-9(14(16,17)18)6-8(19-12(10)21)7-4-2-1-3-5-7/h1-5,8-9,19H,6H2,(H,22,23)
Standard InChI Key: RQMWBEVLHVOEIT-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: 345.71 | Molecular Weight (Monoisotopic): 345.0492 | AlogP: 3.90 | #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: 3.78 | CX Basic pKa: ┄ | CX LogP: 3.30 | CX LogD: 0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.21 |
| 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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