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

ID: ALA4756599

Chembl Id: CHEMBL4756599

Cas Number: 883003-62-1

PubChem CID: 2823337

Max Phase: Preclinical

Molecular Formula: C19H14F3N3O2S

Molecular Weight: 405.40

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC

Standard InChI: InChI=1S/C19H14F3N3O2S/c1-26-14-6-5-11(8-15(14)27-2)12-9-17(19(20,21)22)25-18(23-12)10-13(24-25)16-4-3-7-28-16/h3-10H,1-2H3

Standard InChI Key: CLFOYJSEPPNFQZ-UHFFFAOYSA-N

Parent:

ALA4756599
5-(3,4-Dimethoxyphenyl)-2-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

HepG2 (196354 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Huh-7 (12904 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hep 3B2 (2332 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FUBP1 Tbio Far upstream element-binding protein 1 (56 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 405.40	Molecular Weight (Monoisotopic): 405.0759	AlogP: 5.16	#Rotatable Bonds: 4
Polar Surface Area: 48.65	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 0.49	CX LogP: 4.98	CX LogD: 4.98
Aromatic Rings: 4	Heavy Atoms: 28	QED Weighted: 0.47	Np Likeness Score: -1.93

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]
2. Dobrovolskaite A, Moots H, Tantak MP, Shah K, Thomas J, Dinara S, Massaro C, Hershberger PM, Maloney PR, Peddibhotla S, Sugarman E, Litherland S, Arnoletti JP, Jha RK, Levens D, Phanstiel O.. (2022) Discovery of Anthranilic Acid Derivatives as Difluoromethylornithine Adjunct Agents That Inhibit Far Upstream Element Binding Protein 1 (FUBP1) Function., 65 (22.0): [PMID:36382923] [10.1021/acs.jmedchem.2c01350]

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