ID: ALA4777566
Chembl Id: CHEMBL4777566
PubChem CID: 2823481
Max Phase: Preclinical
Molecular Formula: C17H9ClF3N3O
Molecular Weight: 363.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2cc(-c3ccco3)nn12
Standard InChI: InChI=1S/C17H9ClF3N3O/c18-11-5-3-10(4-6-11)12-8-15(17(19,20)21)24-16(22-12)9-13(23-24)14-2-1-7-25-14/h1-9H
Standard InChI Key: MJTSCLGHBGZNSV-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: 363.73 | Molecular Weight (Monoisotopic): 363.0386 | AlogP: 5.33 | #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: 5.18 | CX LogD: 5.18 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -2.24 |
| 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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