2,3,4,5,6-pentafluoro-N-(4-hydroxy-3-(phenylthio)naphthalen-1-yl)benzenesulfonamide

ID: ALA5280147

Max Phase: Preclinical

Molecular Formula: C22H12F5NO3S2

Molecular Weight: 497.47

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1c(F)c(F)c(F)c(F)c1F

Standard InChI:  InChI=1S/C22H12F5NO3S2/c23-16-17(24)19(26)22(20(27)18(16)25)33(30,31)28-14-10-15(32-11-6-2-1-3-7-11)21(29)13-9-5-4-8-12(13)14/h1-10,28-29H

Standard InChI Key:  ZXJHEANDHXHGMV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280147

   ---

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: 497.47

Molecular Weight (Monoisotopic): 497.0179

AlogP: 6.19

#Rotatable Bonds: 5

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.73

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.15

Np Likeness Score: -0.97

References

1. Dong J, Cheng XD, Zhang WD, Qin JJ..  (2021)  Recent Update on Development of Small-Molecule STAT3 Inhibitors for Cancer Therapy: From Phosphorylation Inhibition to Protein Degradation.,  64  (13.0): [PMID:34170703] [10.1021/acs.jmedchem.1c00629]

Source

Source(1):

• Scientific Literature