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

ID: ALA4764600

Chembl Id: CHEMBL4764600

PubChem CID: 2823384

Max Phase: Preclinical

Molecular Formula: C18H16F3N3O2

Molecular Weight: 363.34

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(C(F)(F)F)n3nc(C4CC4)cc3n2)cc1OC

Standard InChI:  InChI=1S/C18H16F3N3O2/c1-25-14-6-5-11(7-15(14)26-2)12-8-16(18(19,20)21)24-17(22-12)9-13(23-24)10-3-4-10/h5-10H,3-4H2,1-2H3

Standard InChI Key:  CRQXGMVEWZKZPV-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: 363.34Molecular Weight (Monoisotopic): 363.1195AlogP: 4.31#Rotatable Bonds: 4
Polar Surface Area: 48.65Molecular Species: NEUTRALHBA: 5HBD:
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.78CX LogP: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.69Np Likeness Score: -1.42

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