ID: ALA4752987
Chembl Id: CHEMBL4752987
PubChem CID: 2823338
Max Phase: Preclinical
Molecular Formula: C22H18F3N3O2
Molecular Weight: 413.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(C)cc4)cc3n2)cc1OC
Standard InChI: InChI=1S/C22H18F3N3O2/c1-13-4-6-14(7-5-13)17-12-21-26-16(11-20(22(23,24)25)28(21)27-17)15-8-9-18(29-2)19(10-15)30-3/h4-12H,1-3H3
Standard InChI Key: DGPRUIMSRMFGNY-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: 413.40 | Molecular Weight (Monoisotopic): 413.1351 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.16 | CX LogP: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.49 |
| 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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