N-(3-(2-chlorobenzylamino)propyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5174783

Chembl Id: CHEMBL5174783

PubChem CID: 168278042

Max Phase: Preclinical

Molecular Formula: C18H17ClF6N2O2S

Molecular Weight: 474.85

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCc1ccccc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H17ClF6N2O2S/c19-16-5-2-1-4-12(16)11-26-6-3-7-27-30(28,29)15-9-13(17(20,21)22)8-14(10-15)18(23,24)25/h1-2,4-5,8-10,26-27H,3,6-7,11H2

Standard InChI Key:  SHVGHJMDRLPTHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174783

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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: 474.85

Molecular Weight (Monoisotopic): 474.0603

AlogP: 4.84

#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: 9.83

CX Basic pKa: 8.57

CX LogP: 4.39

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.52

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