ID: ALA4763066
Chembl Id: CHEMBL4763066
PubChem CID: 2823396
Max Phase: Preclinical
Molecular Formula: C19H14F3N3O3
Molecular Weight: 389.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)cc1OC
Standard InChI: InChI=1S/C19H14F3N3O3/c1-26-15-6-5-11(8-16(15)27-2)12-9-17(19(20,21)22)25-18(23-12)10-13(24-25)14-4-3-7-28-14/h3-10H,1-2H3
Standard InChI Key: VUDNWXGUHVFDOI-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: 389.33 | Molecular Weight (Monoisotopic): 389.0987 | AlogP: 4.69 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.72 |
| 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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