2-((4-(N-(carboxymethyl)-2,4,6-trimethylphenylsulfonamido)naphthalen-1-yl)oxy)-2-(4-ethoxyphenyl)acetic acid

ID: ALA4764502

PubChem CID: 154584182

Max Phase: Preclinical

Molecular Formula: C31H31NO8S

Molecular Weight: 577.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1

Standard InChI:  InChI=1S/C31H31NO8S/c1-5-39-23-12-10-22(11-13-23)29(31(35)36)40-27-15-14-26(24-8-6-7-9-25(24)27)32(18-28(33)34)41(37,38)30-20(3)16-19(2)17-21(30)4/h6-17,29H,5,18H2,1-4H3,(H,33,34)(H,35,36)

Standard InChI Key:  BYDRCKDNJKPUKF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764502

   ---

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: 577.66

Molecular Weight (Monoisotopic): 577.1770

AlogP: 5.65

#Rotatable Bonds: 11

Polar Surface Area: 130.44

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.10

CX Basic pKa: ┄

CX LogP: 6.15

CX LogD: -0.64

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -0.96

References

1. Lu MC,Shao HL,Liu T,You QD,Jiang ZY.  (2020)  Discovery of 2-oxy-2-phenylacetic acid substituted naphthalene sulfonamide derivatives as potent KEAP1-NRF2 protein-protein interaction inhibitors for inflammatory conditions.,  207  [PMID:32866756] [10.1016/j.ejmech.2020.112734]

Source

Source(1):

• Scientific Literature