ID: ALA4777120
Chembl Id: CHEMBL4777120
PubChem CID: 2823330
Max Phase: Preclinical
Molecular Formula: C15H8F3N3O2
Molecular Weight: 319.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(-c2ccco2)nc2cc(-c3ccco3)nn12
Standard InChI: InChI=1S/C15H8F3N3O2/c16-15(17,18)13-7-9(11-3-1-5-22-11)19-14-8-10(20-21(13)14)12-4-2-6-23-12/h1-8H
Standard InChI Key: HJXYGCWNWSYIEU-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: Unknown | 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: 319.24 | Molecular Weight (Monoisotopic): 319.0569 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.47 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -2.03 |
| 1. Hauck S,Hiesinger K,Khageh Hosseini S,Achenbach J,Biondi RM,Proschak E,Zörnig M,Odadzic D. (2016) Pyrazolo[1,5a]pyrimidines as a new class of FUSE binding protein 1 (FUBP1) inhibitors., 24 (22.0): [PMID:27729195] [10.1016/j.bmc.2016.09.015] |
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