ID: ALA4749224
Chembl Id: CHEMBL4749224
PubChem CID: 2823398
Max Phase: Preclinical
Molecular Formula: C18H12F3N3O2
Molecular Weight: 359.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccco4)cc3n2)cc1
Standard InChI: InChI=1S/C18H12F3N3O2/c1-25-12-6-4-11(5-7-12)13-9-16(18(19,20)21)24-17(22-13)10-14(23-24)15-3-2-8-26-15/h2-10H,1H3
Standard InChI Key: BOTCNMOFENTFBV-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: 359.31 | Molecular Weight (Monoisotopic): 359.0882 | AlogP: 4.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.95 |
| 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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