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3-(4-Fluorophenyl)-5-(1-((4-methoxyphenyl)sulfonyl)-4-methylpiperidin-4-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-ol

ID: ALA4063325

PubChem CID: 137637858

Max Phase: Preclinical

Molecular Formula: C26H27FN4O4S

Molecular Weight: 510.59

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCC(C)(c3cc(O)n4nc(C)c(-c5ccc(F)cc5)c4n3)CC2)cc1

Standard InChI:  InChI=1S/C26H27FN4O4S/c1-17-24(18-4-6-19(27)7-5-18)25-28-22(16-23(32)31(25)29-17)26(2)12-14-30(15-13-26)36(33,34)21-10-8-20(35-3)9-11-21/h4-11,16,32H,12-15H2,1-3H3

Standard InChI Key:  GLIXAGPUPRWPPA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4063325

    ---

Associated Targets(non-human)

Trpc4 Short transient receptor potential channel 4 (1615 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trpc6 Short transient receptor potential channel 6 (57 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 510.59Molecular Weight (Monoisotopic): 510.1737AlogP: 4.30#Rotatable Bonds: 5
Polar Surface Area: 97.03Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.82CX Basic pKa: 1.62CX LogP: 4.21CX LogD: 4.08
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.43Np Likeness Score: -1.35

References

1. Qu C, Ding M, Zhu Y, Lu Y, Du J, Miller M, Tian J, Zhu J, Xu J, Wen M, Er-Bu A, Wang J, Xiao Y, Wu M, McManus OB, Li M, Wu J, Luo HR, Cao Z, Shen B, Wang H, Zhu MX, Hong X..  (2017)  Pyrazolopyrimidines as Potent Stimulators for Transient Receptor Potential Canonical 3/6/7 Channels.,  60  (11): [PMID:28395140] [10.1021/acs.jmedchem.7b00304]

Source