N-(3-(naphthalen-1-ylmethylamino)propyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5206086

Chembl Id: CHEMBL5206086

PubChem CID: 168294553

Max Phase: Preclinical

Molecular Formula: C22H20F6N2O2S

Molecular Weight: 490.47

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCc1cccc2ccccc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H20F6N2O2S/c23-21(24,25)17-11-18(22(26,27)28)13-19(12-17)33(31,32)30-10-4-9-29-14-16-7-3-6-15-5-1-2-8-20(15)16/h1-3,5-8,11-13,29-30H,4,9-10,14H2

Standard InChI Key:  OTXOWLGIHTVFDU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5206086

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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: 490.47

Molecular Weight (Monoisotopic): 490.1150

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 58.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.02

CX Basic pKa: 9.44

CX LogP: 4.50

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.19

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