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5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

ID: ALA521577

Chembl Id: CHEMBL521577

PubChem CID: 1298403

Max Phase: Preclinical

Molecular Formula: C20H13ClF3N3O

Molecular Weight: 403.79

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12

Standard InChI: InChI=1S/C20H13ClF3N3O/c21-14-8-6-13(7-9-14)17-18(20(22,23)24)26-27-16(28)11-15(25-19(17)27)10-12-4-2-1-3-5-12/h1-9,11,25H,10H2

Standard InChI Key: FJMBSAKPYYSFQQ-UHFFFAOYSA-N

Parent:

ALA521577
5-benzyl-3-(4-chlorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

PSD Tchem PH and SEC7 domain-containing protein 1 (157 Activities)

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

dxs 1-deoxy-D-xylulose-5-phosphate synthase (31 Activities)

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

Influenza A virus (11224 Activities)

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

Mus musculus (284745 Activities)

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: Small molecule	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: 403.79	Molecular Weight (Monoisotopic): 403.0699	AlogP: 4.95	#Rotatable Bonds: 3
Polar Surface Area: 50.16	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.32	CX Basic pKa: 1.12	CX LogP: 5.48	CX LogD: 5.48
Aromatic Rings: 4	Heavy Atoms: 28	QED Weighted: 0.53	Np Likeness Score: -1.14

1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP.. (2008) Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase., 18 (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034]
2. (2017) Arf6 inhibitors and methods of synthesis and use thereof,

Source(2):