1'-(Phenylsulfonyl)-2-(prop-2-yn-1-yl)-1,4'-bipiperidine

ID: ALA4525672

PubChem CID: 118308443

Max Phase: Preclinical

Molecular Formula: C19H26N2O2S

Molecular Weight: 346.50

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C#CCC1CCCCN1C1CCN(S(=O)(=O)c2ccccc2)CC1

Standard InChI:  InChI=1S/C19H26N2O2S/c1-2-8-17-9-6-7-14-21(17)18-12-15-20(16-13-18)24(22,23)19-10-4-3-5-11-19/h1,3-5,10-11,17-18H,6-9,12-16H2

Standard InChI Key:  QWBKDKWOHYYPIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.3253  -22.3407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242  -21.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848  -21.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635  -21.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495  -22.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564  -23.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777  -23.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7921  -22.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091  -22.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0180  -23.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357  -23.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8459  -21.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220  -21.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150  -23.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951  -23.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779  -23.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862  -24.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117  -24.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211  -23.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6174  -20.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299  -20.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319  -19.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  9 10  1  0
  6  2  1  0
  2 16  1  0
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 18 19  2  0
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 23 24  3  0
M  END

Associated Targets(Human)

DLD-1 (17511 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 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: 346.50Molecular Weight (Monoisotopic): 346.1715AlogP: 2.72#Rotatable Bonds: 4
Polar Surface Area: 40.62Molecular Species: BASEHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.82CX LogP: 2.48CX LogD: 1.05
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.79Np Likeness Score: -1.32

References

1. Wang W, Zhang L, Morlock L, Williams NS, Shay JW, De Brabander JK..  (2019)  Design and Synthesis of TASIN Analogues Specifically Targeting Colorectal Cancer Cell Lines with Mutant Adenomatous Polyposis Coli (APC).,  62  (10): [PMID:31070915] [10.1021/acs.jmedchem.9b00532]

Source