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

ID: ALA5176686

Chembl Id: CHEMBL5176686

PubChem CID: 168276973

Max Phase: Preclinical

Molecular Formula: C19H16ClF9N2O2S

Molecular Weight: 542.85

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCCCNCc1ccc(Cl)c(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C19H16ClF9N2O2S/c20-16-3-2-11(6-15(16)19(27,28)29)10-30-4-1-5-31-34(32,33)14-8-12(17(21,22)23)7-13(9-14)18(24,25)26/h2-3,6-9,30-31H,1,4-5,10H2

Standard InChI Key:  CIBNMORCROZVFI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176686

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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: 542.85

Molecular Weight (Monoisotopic): 542.0477

AlogP: 5.85

#Rotatable Bonds: 8

Polar Surface Area: 58.20

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.88

CX Basic pKa: 9.00

CX LogP: 5.07

CX LogD: 3.80

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -1.35

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