2-((4-(4-carbamoyl-N-(carboxymethyl)phenylsulfonamido)naphthalen-1-yl)oxy)-2-phenylacetic acid

ID: ALA4763899

PubChem CID: 162661277

Max Phase: Preclinical

Molecular Formula: C27H22N2O8S

Molecular Weight: 534.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccccc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C27H22N2O8S/c28-26(32)18-10-12-19(13-11-18)38(35,36)29(16-24(30)31)22-14-15-23(21-9-5-4-8-20(21)22)37-25(27(33)34)17-6-2-1-3-7-17/h1-15,25H,16H2,(H2,28,32)(H,30,31)(H,33,34)

Standard InChI Key:  IVXOFEZTBIIYEL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763899

   ---

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: 534.55

Molecular Weight (Monoisotopic): 534.1097

AlogP: 3.42

#Rotatable Bonds: 10

Polar Surface Area: 164.30

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.86

CX Basic pKa: ┄

CX LogP: 3.26

CX LogD: -3.63

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -0.99

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