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

ID: ALA5201591

Chembl Id: CHEMBL5201591

PubChem CID: 168291587

Max Phase: Preclinical

Molecular Formula: C19H20F6N2O3S

Molecular Weight: 470.44

Names and Identifiers

Canonical SMILES:  COc1ccc(CNCCCNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C19H20F6N2O3S/c1-30-16-5-3-13(4-6-16)12-26-7-2-8-27-31(28,29)17-10-14(18(20,21)22)9-15(11-17)19(23,24)25/h3-6,9-11,26-27H,2,7-8,12H2,1H3

Standard InChI Key:  SPXKYGQFKSSRCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201591

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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: 470.44

Molecular Weight (Monoisotopic): 470.1099

AlogP: 4.19

#Rotatable Bonds: 9

Polar Surface Area: 67.43

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.92

CX Basic pKa: 9.17

CX LogP: 3.42

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -1.18

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