rac-4-((3S,4S)-3-(3,4-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yloxy)-3,5-difluoro-N-(6-fluoropyridin-2-yl)benzenesulfonamide

ID: ALA4854735

Chembl Id: CHEMBL4854735

PubChem CID: 164612949

Max Phase: Preclinical

Molecular Formula: C24H19F8N3O3S

Molecular Weight: 581.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1

Standard InChI:  InChI=1S/C24H19F8N3O3S/c25-16-5-4-13(8-17(16)26)15-11-35(12-24(30,31)32)7-6-20(15)38-23-18(27)9-14(10-19(23)28)39(36,37)34-22-3-1-2-21(29)33-22/h1-5,8-10,15,20H,6-7,11-12H2,(H,33,34)/t15-,20+/m1/s1

Standard InChI Key:  ALYSSPGOUMAGSF-QRWLVFNGSA-N

Alternative Forms

1. Parent:

   

   ALA4854735

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.49

Molecular Weight (Monoisotopic): 581.1019

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 71.53

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.37

CX Basic pKa: 1.92

CX LogP: 5.38

CX LogD: 4.66

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -1.31

References

1. Sun S, Jia Q, Zenova AY, Lin S, Hussainkhel A, Mezeyova J, Chang E, Goodchild SJ, Xie Z, Lindgren A, de Boer G, Kwan R, Khakh K, Sojo L, Bichler P, Johnson JP, Empfield JR, Cohen CJ, Dehnhardt CM, Dean R..  (2021)  Identification of aryl sulfonamides as novel and potent inhibitors of Na_V1.5.,  45  [PMID:34044121] [10.1016/j.bmcl.2021.128133]

2. Sun S, Jia Q, Zenova AY, Lin S, Hussainkhel A, Mezeyova J, Chang E, Goodchild SJ, Xie Z, Lindgren A, de Boer G, Kwan R, Khakh K, Sojo L, Bichler P, Johnson JP, Empfield JR, Cohen CJ, Dehnhardt CM, Dean R..  (2021)  Identification of aryl sulfonamides as novel and potent inhibitors of Na_V1.5.,  45  [PMID:34044121] [10.1016/j.bmcl.2021.128133]

3. Sun S, Jia Q, Zenova AY, Lin S, Hussainkhel A, Mezeyova J, Chang E, Goodchild SJ, Xie Z, Lindgren A, de Boer G, Kwan R, Khakh K, Sojo L, Bichler P, Johnson JP, Empfield JR, Cohen CJ, Dehnhardt CM, Dean R..  (2021)  Identification of aryl sulfonamides as novel and potent inhibitors of Na_V1.5.,  45  [PMID:34044121] [10.1016/j.bmcl.2021.128133]

Source

Source(1):

• Scientific Literature