N-(3-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methylamino)propyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5202133

Chembl Id: CHEMBL5202133

PubChem CID: 163322329

Max Phase: Preclinical

Molecular Formula: C20H20F6N2O4S

Molecular Weight: 498.45

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCC1COc2ccccc2O1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H20F6N2O4S/c21-19(22,23)13-8-14(20(24,25)26)10-16(9-13)33(29,30)28-7-3-6-27-11-15-12-31-17-4-1-2-5-18(17)32-15/h1-2,4-5,8-10,15,27-28H,3,6-7,11-12H2

Standard InChI Key:  JYSRREBPWYOTKR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202133

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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: 498.45

Molecular Weight (Monoisotopic): 498.1048

AlogP: 3.82

#Rotatable Bonds: 8

Polar Surface Area: 76.66

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: 9.13

CX LogP: 3.23

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.93

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