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

ID: ALA4741548

PubChem CID: 154584183

Max Phase: Preclinical

Molecular Formula: C31H30N2O8S

Molecular Weight: 590.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C(Oc2ccc(N(CC(=O)O)S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc23)C(=O)O)cc1

Standard InChI:  InChI=1S/C31H30N2O8S/c1-18-15-19(2)30(20(3)16-18)42(39,40)33(17-28(35)36)26-13-14-27(25-8-6-5-7-24(25)26)41-29(31(37)38)22-9-11-23(12-10-22)32-21(4)34/h5-16,29H,17H2,1-4H3,(H,32,34)(H,35,36)(H,37,38)

Standard InChI Key:  XIOLQNIMTYKYJQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741548

   ---

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: 590.65

Molecular Weight (Monoisotopic): 590.1723

AlogP: 5.21

#Rotatable Bonds: 10

Polar Surface Area: 150.31

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.09

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: -1.61

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.04

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