2-tert-butyl-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

ID: ALA4755287

Chembl Id: CHEMBL4755287

PubChem CID: 2823390

Max Phase: Preclinical

Molecular Formula: C19H20F3N3O2

Molecular Weight: 379.38

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(F)(F)F)n3nc(C(C)(C)C)cc3n2)cc1OC

Standard InChI:  InChI=1S/C19H20F3N3O2/c1-18(2,3)15-10-17-23-12(9-16(19(20,21)22)25(17)24-15)11-6-7-13(26-4)14(8-11)27-5/h6-10H,1-5H3

Standard InChI Key:  ABVPFDWJXPMWFE-UHFFFAOYSA-N

Associated Targets(Human)

FUBP1 Tbio Far upstream element-binding protein 1 (56 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 379.38Molecular Weight (Monoisotopic): 379.1508AlogP: 4.73#Rotatable Bonds: 3
Polar Surface Area: 48.65Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.73CX LogP: 5.10CX LogD: 5.10
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.66Np Likeness Score: -1.44

References

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]

Source