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

ID: ALA4743402

PubChem CID: 162646618

Max Phase: Preclinical

Molecular Formula: C30H26F3NO7S

Molecular Weight: 601.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(OC(C(=O)O)c3ccc(C(F)(F)F)cc3)c3ccccc23)c(C)c1

Standard InChI:  InChI=1S/C30H26F3NO7S/c1-17-14-18(2)28(19(3)15-17)42(39,40)34(16-26(35)36)24-12-13-25(23-7-5-4-6-22(23)24)41-27(29(37)38)20-8-10-21(11-9-20)30(31,32)33/h4-15,27H,16H2,1-3H3,(H,35,36)(H,37,38)

Standard InChI Key:  ANNDFSSGOVBBKS-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743402

   ---

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: 601.60

Molecular Weight (Monoisotopic): 601.1382

AlogP: 6.27

#Rotatable Bonds: 9

Polar Surface Area: 121.21

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.27

CX Basic pKa: ┄

CX LogP: 6.83

CX LogD: 0.13

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -1.01

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