1-((4-methoxyphenyl)sulfonyl)-4-(4-methylcyclohexyl)piperidine

ID: ALA5287158

Max Phase: Preclinical

Molecular Formula: C19H29NO3S

Molecular Weight: 351.51

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCC(C3CCC(C)CC3)CC2)cc1

Standard InChI:  InChI=1S/C19H29NO3S/c1-15-3-5-16(6-4-15)17-11-13-20(14-12-17)24(21,22)19-9-7-18(23-2)8-10-19/h7-10,15-17H,3-6,11-14H2,1-2H3

Standard InChI Key:  UXFNPAJUNCCCDO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.6429   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752   -2.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -1.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.0789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -1.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426   -1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    2.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  5  2  0
  5  6  1  0
  6  1  2  0
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  3  9  1  0
  9 10  1  0
 11 10  1  0
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 13 12  1  0
 14 13  1  0
 15 14  1  0
 10 15  1  0
 16 13  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 21  1  0
 19 22  1  0
  9 23  2  0
  9 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287158

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 351.51

Molecular Weight (Monoisotopic): 351.1868

AlogP: 3.92

#Rotatable Bonds: 4

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.83

Np Likeness Score: -0.94

References

1. Phull MS, Jadav SS, Gundla R, Mainkar PS..  (2021)  A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors.,  212  [PMID:33445154] [10.1016/j.ejmech.2020.113149]

Source

Source(1):

• Scientific Literature