2-(((2S,3S)-3-((3,5-dichlorobenzyl)oxy)-2-phenylpiperidin-1-yl)methyl)pyridine

ID: ALA4852098

PubChem CID: 164616200

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N2O

Molecular Weight: 427.38

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Clc1cc(Cl)cc(CO[C@H]2CCCN(Cc3ccccn3)[C@H]2c2ccccc2)c1

Standard InChI:  InChI=1S/C24H24Cl2N2O/c25-20-13-18(14-21(26)15-20)17-29-23-10-6-12-28(16-22-9-4-5-11-27-22)24(23)19-7-2-1-3-8-19/h1-5,7-9,11,13-15,23-24H,6,10,12,16-17H2/t23-,24-/m0/s1

Standard InChI Key:  OSXBYAJUJJFPCJ-ZEQRLZLVSA-N

Molfile:  

 
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    6.7432   -0.5080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -2.9648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9121   -6.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4980   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7904   -7.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -7.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -7.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4852098

    ---

Associated Targets(Human)

PRKG1 Tchem cGMP-dependent protein kinase 1 beta (2814 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: 427.38Molecular Weight (Monoisotopic): 426.1266AlogP: 6.31#Rotatable Bonds: 6
Polar Surface Area: 25.36Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.80CX LogP: 5.91CX LogD: 5.37
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.46Np Likeness Score: -0.99

References

1. Hanisak J, Soriano A, Adam GC, Basso A, Bauman D, Bell D, Frank E, O'Donnell G, Tawa P, Verras A, Yu Y, Zhang L, Seganish WM..  (2021)  Discovery of the First Non-cGMP Mimetic Small Molecule Activators of cGMP-Dependent Protein Kinase 1 α (PKG1α).,  12  (8.0): [PMID:34413956] [10.1021/acsmedchemlett.1c00264]

Source