1-(1-(mesitylsulfonyl)piperidin-4-yl)-1-methylpyrrolidin-1-ium

ID: ALA5285729

Max Phase: Preclinical

Molecular Formula: C19H31N2O2S+

Molecular Weight: 351.54

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N2CCC([N+]3(C)CCCC3)CC2)c(C)c1

Standard InChI:  InChI=1S/C19H31N2O2S/c1-15-13-16(2)19(17(3)14-15)24(22,23)20-9-7-18(8-10-20)21(4)11-5-6-12-21/h13-14,18H,5-12H2,1-4H3/q+1

Standard InChI Key:  CSLOOASRIMZQEA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.6151   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -1.3800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776   -2.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921   -1.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0957   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    0.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  3  4  2  0
  3  5  2  0
  6  3  1  0
  7  6  2  0
  7  8  1  0
  9  7  1  0
 10  9  2  0
 10 11  1  0
 12 10  1  0
 13 12  2  0
  6 13  1  0
 13 14  1  0
 15  2  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
  1 18  1  0
 19 17  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 19 23  1  0
 19 24  1  0
M  CHG  1  19   1
M  END

Alternative Forms

1. Parent:

   

   ALA5285729

   ---

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: 351.54

Molecular Weight (Monoisotopic): 351.2101

AlogP: 3.01

#Rotatable Bonds: 3

Polar Surface Area: 37.38

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.16

CX LogD: -1.16

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -0.81

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