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

ID: ALA5178644

PubChem CID: 168273238

Max Phase: Preclinical

Molecular Formula: C24H22F6N2O2S

Molecular Weight: 516.51

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCc1ccc(-c2ccccc2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C24H22F6N2O2S/c25-23(26,27)20-13-21(24(28,29)30)15-22(14-20)35(33,34)32-12-4-11-31-16-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,13-15,31-32H,4,11-12,16H2

Standard InChI Key:  AQMYDOTWCRHUJD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5178644

   ---

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: 516.51

Molecular Weight (Monoisotopic): 516.1306

AlogP: 5.85

#Rotatable Bonds: 9

Polar Surface Area: 58.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.93

CX Basic pKa: 9.19

CX LogP: 5.22

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.10

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