1-(1-(Mesitylsulfonyl)piperidin-4-yl)azepane

ID: ALA4454956

Chembl Id: CHEMBL4454956

PubChem CID: 118308375

Max Phase: Preclinical

Molecular Formula: C20H32N2O2S

Molecular Weight: 364.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)c(C)c1

Standard InChI:  InChI=1S/C20H32N2O2S/c1-16-14-17(2)20(18(3)15-16)25(23,24)22-12-8-19(9-13-22)21-10-6-4-5-7-11-21/h14-15,19H,4-13H2,1-3H3

Standard InChI Key:  ASEDRENIXYQKTG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454956

   1-[1-(2,4,6-Trimethylphenyl)sulfonylpiperidin-4-yl]azepane

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.56

Molecular Weight (Monoisotopic): 364.2184

AlogP: 3.64

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 3.89

CX LogD: 2.09

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.82

Np Likeness Score: -1.33

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]

2. 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