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

ID: ALA5182622

Chembl Id: CHEMBL5182622

PubChem CID: 168280128

Max Phase: Preclinical

Molecular Formula: C19H17F9N2O2S

Molecular Weight: 508.41

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17F9N2O2S/c20-17(21,22)13-4-2-12(3-5-13)11-29-6-1-7-30-33(31,32)16-9-14(18(23,24)25)8-15(10-16)19(26,27)28/h2-5,8-10,29-30H,1,6-7,11H2

Standard InChI Key:  QXJFXLSIODFXDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182622

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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: 508.41

Molecular Weight (Monoisotopic): 508.0867

AlogP: 5.20

#Rotatable Bonds: 8

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: 9.91

CX Basic pKa: 9.13

CX LogP: 4.46

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.38

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