2-(4-((N-(2-((4-ethoxyphenyl)sulfonamido)-2-oxoethyl)-4-methoxyphenyl)sulfonamido)indolin-1-yl)-N-((2-methoxy-4-methylphenyl)sulfonyl)-2-(3-methoxyphenyl)acetamide

ID: ALA4757197

PubChem CID: 162656963

Max Phase: Preclinical

Molecular Formula: C42H44N4O12S3

Molecular Weight: 893.03

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCOc1ccc(S(=O)(=O)NC(=O)CN(c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)S(=O)(=O)c2ccc(OC)cc2)cc1

Standard InChI: InChI=1S/C42H44N4O12S3/c1-6-58-31-16-18-33(19-17-31)59(49,50)43-40(47)27-46(61(53,54)34-20-14-30(55-3)15-21-34)37-12-8-11-36-35(37)23-24-45(36)41(29-9-7-10-32(26-29)56-4)42(48)44-60(51,52)39-22-13-28(2)25-38(39)57-5/h7-22,25-26,41H,6,23-24,27H2,1-5H3,(H,43,47)(H,44,48)

Standard InChI Key: WJXZWHTUIPKIHD-UHFFFAOYSA-N

Molfile:

 
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M  END

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

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: 893.03	Molecular Weight (Monoisotopic): 892.2118	AlogP: 4.73	#Rotatable Bonds: 17
Polar Surface Area: 204.02	Molecular Species: ACID	HBA: 13	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.67	CX Basic pKa: ┄	CX LogP: 5.55	CX LogD: 3.66
Aromatic Rings: 5	Heavy Atoms: 61	QED Weighted: 0.13	Np Likeness Score: -1.07

References

1. Zhou HS,Hu LB,Zhang H,Shan WX,Wang Y,Li X,Liu T,Zhao J,You QD,Jiang ZY. (2020) Design, Synthesis, and Structure-Activity Relationships of Indoline-Based Kelch-like ECH-Associated Protein 1-Nuclear Factor (Erythroid-Derived 2)-Like 2 (Keap1-Nrf2) Protein-Protein Interaction Inhibitors., 63 (19.0): [PMID:32902980] [10.1021/acs.jmedchem.0c01116]

2-(4-((N-(2-((4-ethoxyphenyl)sulfonamido)-2-oxoethyl)-4-methoxyphenyl)sulfonamido)indolin-1-yl)-N-((2-methoxy-4-methylphenyl)sulfonyl)-2-(3-methoxyphenyl)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source