(6-Bromopyridin-3-yl)(4-(3-(4-fluorophenyl)-7-hydroxy-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-1-yl)methanone

ID: ALA4083411

Chembl Id: CHEMBL4083411

PubChem CID: 137646516

Max Phase: Preclinical

Molecular Formula: C24H21BrFN5O2

Molecular Weight: 510.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nn2c(O)cc(C3CCN(C(=O)c4ccc(Br)nc4)CC3)nc2c1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C24H21BrFN5O2/c1-14-22(16-2-5-18(26)6-3-16)23-28-19(12-21(32)31(23)29-14)15-8-10-30(11-9-15)24(33)17-4-7-20(25)27-13-17/h2-7,12-13,15,32H,8-11H2,1H3

Standard InChI Key:  ZPEBUNDBUIAHKC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4083411

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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

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: 510.37Molecular Weight (Monoisotopic): 509.0863AlogP: 4.73#Rotatable Bonds: 3
Polar Surface Area: 83.62Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.83CX Basic pKa: 1.63CX LogP: 3.82CX LogD: 3.68
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.40Np Likeness Score: -1.79

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