N-(2-(biphenyl-4-ylmethylamino)ethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5200401

PubChem CID: 168290572

Max Phase: Preclinical

Molecular Formula: C23H20F6N2O2S

Molecular Weight: 502.48

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCNCc1ccc(-c2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H20F6N2O2S/c24-22(25,26)19-12-20(23(27,28)29)14-21(13-19)34(32,33)31-11-10-30-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,12-14,30-31H,10-11,15H2

Standard InChI Key:  KHVMWFCOEVLSRH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200401

   ---

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: 502.48

Molecular Weight (Monoisotopic): 502.1150

AlogP: 5.46

#Rotatable Bonds: 8

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.81

CX Basic pKa: 8.09

CX LogP: 5.46

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.14

References

1. Sun J, Ambrus JI, Baker JR, Russell CC, Cossar PJ, Sakoff JA, Scarlett CJ, McCluskey A..  (2022)  3,5-Bis(trifluoromethyl)phenylsulfonamides, a novel pancreatic cancer active lead. Investigation of the terminal aromatic moiety.,  61  [PMID:35114371] [10.1016/j.bmcl.2022.128591]

Source

Source(1):

• Scientific Literature