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

ID: ALA4763510

PubChem CID: 162659518

Max Phase: Preclinical

Molecular Formula: C26H20ClNO7S

Molecular Weight: 525.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CN(c1ccc(OC(C(=O)O)c2ccccc2)c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C26H20ClNO7S/c27-18-10-12-19(13-11-18)36(33,34)28(16-24(29)30)22-14-15-23(21-9-5-4-8-20(21)22)35-25(26(31)32)17-6-2-1-3-7-17/h1-15,25H,16H2,(H,29,30)(H,31,32)

Standard InChI Key:  LGDQQFCXPYTNPN-UHFFFAOYSA-N

Molfile:  

 
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   25.7391   -1.5774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4763510

   ---

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: 525.97

Molecular Weight (Monoisotopic): 525.0649

AlogP: 4.98

#Rotatable Bonds: 9

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.02

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: -1.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.06

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