ID: ALA4741523
Chembl Id: CHEMBL4741523
PubChem CID: 2823529
Max Phase: Preclinical
Molecular Formula: C21H12F3N3O
Molecular Weight: 379.34
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2cc(-c3ccco3)nn12
Standard InChI: InChI=1S/C21H12F3N3O/c22-21(23,24)19-11-16(15-8-7-13-4-1-2-5-14(13)10-15)25-20-12-17(26-27(19)20)18-6-3-9-28-18/h1-12H
Standard InChI Key: SHKGMCDOKAJHQK-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: 379.34 | Molecular Weight (Monoisotopic): 379.0932 | AlogP: 5.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.57 | CX LogD: 5.57 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: -1.79 |
| 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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