N-(3-(4-fluorophenylsulfonamido)-4-hydroxyphenyl)-[1,1'-biphenyl]-4-carboxamide

ID: ALA5189857

Cas Number: 2249435-90-1

PubChem CID: 138005721

Product Number: S578984, Order Now?

Max Phase: Preclinical

Molecular Formula: C25H19FN2O4S

Molecular Weight: 462.50

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(O)c(NS(=O)(=O)c2ccc(F)cc2)c1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H19FN2O4S/c26-20-10-13-22(14-11-20)33(31,32)28-23-16-21(12-15-24(23)29)27-25(30)19-8-6-18(7-9-19)17-4-2-1-3-5-17/h1-16,28-29H,(H,27,30)

Standard InChI Key:  GPXQUPCJIJBXHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.1440    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5708    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    2.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7174   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.2102    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5733   -0.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5752    1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0001    1.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172   -0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    0.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
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  7 12  1  0
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  6 13  1  0
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 15 21  1  0
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 28 31  1  0
 24 32  2  0
 24 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5189857

   SN-011

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: 462.50

Molecular Weight (Monoisotopic): 462.1050

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.09

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.49

References

1. Zhao J, Xiao R, Zeng R, He E, Zhang A..  (2022)  Small molecules targeting cGAS-STING pathway for autoimmune disease.,  238  [PMID:35635952] [10.1016/j.ejmech.2022.114480]

2. Liu J, Yuan L, Ruan Y, Deng B, Yang Z, Ren Y, Li L, Liu T, Zhao H, Mai R, Chen J..  (2022)  Novel CRBN-Recruiting Proteolysis-Targeting Chimeras as Degraders of Stimulator of Interferon Genes with In Vivo Anti-Inflammatory Efficacy.,  65  (9.0): [PMID:35452223] [10.1021/acs.jmedchem.1c01948]

Source

Source(1):

• Scientific Literature