ID: ALA4750082
Chembl Id: CHEMBL4750082
PubChem CID: 2823385
Max Phase: Preclinical
Molecular Formula: C17H9F3N4O3
Molecular Weight: 374.28
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)c1
Standard InChI: InChI=1S/C17H9F3N4O3/c18-17(19,20)15-8-12(10-3-1-4-11(7-10)24(25)26)21-16-9-13(22-23(15)16)14-5-2-6-27-14/h1-9H
Standard InChI Key: CJEHNBGCSGBRQT-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: 374.28 | Molecular Weight (Monoisotopic): 374.0627 | AlogP: 4.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.47 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -2.33 |
| 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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