3-(1-(mesitylsulfonyl)piperidin-4-yl)-1,3-diazabicyclo[2.2.2]octane

ID: ALA5270628

Max Phase: Preclinical

Molecular Formula: C20H31N3O2S

Molecular Weight: 377.55

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1

Standard InChI:  InChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-10-6-19(7-11-22)23-14-21-8-4-18(23)5-9-21/h12-13,18-19H,4-11,14H2,1-3H3

Standard InChI Key:  GVTSQCWXGPYGBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.2062   -2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6187   -0.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8561    1.4299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8561    2.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8561   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5270628

   ---

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: 377.55

Molecular Weight (Monoisotopic): 377.2137

AlogP: 2.50

#Rotatable Bonds: 3

Polar Surface Area: 43.86

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.02

CX LogP: 2.56

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.00

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