N-(3-(benzylamino)propyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5170016

Chembl Id: CHEMBL5170016

PubChem CID: 168270712

Max Phase: Preclinical

Molecular Formula: C18H18F6N2O2S

Molecular Weight: 440.41

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCc1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H18F6N2O2S/c19-17(20,21)14-9-15(18(22,23)24)11-16(10-14)29(27,28)26-8-4-7-25-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,25-26H,4,7-8,12H2

Standard InChI Key:  PZBIGPYXCPOPGK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170016

   ---

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: 440.41

Molecular Weight (Monoisotopic): 440.0993

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 58.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.94

CX Basic pKa: 9.24

CX LogP: 3.56

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.26

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