N-(2-(4-bromobenzylamino)ethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide

ID: ALA5172931

Chembl Id: CHEMBL5172931

PubChem CID: 168273938

Max Phase: Preclinical

Molecular Formula: C17H15BrF6N2O2S

Molecular Weight: 505.28

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCNCc1ccc(Br)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C17H15BrF6N2O2S/c18-14-3-1-11(2-4-14)10-25-5-6-26-29(27,28)15-8-12(16(19,20)21)7-13(9-15)17(22,23)24/h1-4,7-9,25-26H,5-6,10H2

Standard InChI Key:  FRABSTYFOPAFKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172931

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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: 505.28

Molecular Weight (Monoisotopic): 503.9942

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.81

CX Basic pKa: 8.05

CX LogP: 4.58

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.43

Np Likeness Score: -1.36

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