N-((2-methoxy-4-methylphenyl)sulfonyl)-2-(4-((4-methoxy-N-(2-oxo-2-((4-(trifluoromethyl)phenyl)sulfonamido)ethyl)phenyl)sulfonamido)indolin-1-yl)-2-(3-methoxyphenyl)acetamide

ID: ALA4789691

PubChem CID: 162669853

Max Phase: Preclinical

Molecular Formula: C41H39F3N4O11S3

Molecular Weight: 916.98

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1

Standard InChI: InChI=1S/C41H39F3N4O11S3/c1-26-11-20-37(36(23-26)59-4)61(53,54)46-40(50)39(27-7-5-8-30(24-27)58-3)47-22-21-33-34(47)9-6-10-35(33)48(62(55,56)32-18-14-29(57-2)15-19-32)25-38(49)45-60(51,52)31-16-12-28(13-17-31)41(42,43)44/h5-20,23-24,39H,21-22,25H2,1-4H3,(H,45,49)(H,46,50)

Standard InChI Key: UJXAAHIAKKSSDU-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: 916.98	Molecular Weight (Monoisotopic): 916.1730	AlogP: 5.35	#Rotatable Bonds: 15
Polar Surface Area: 194.79	Molecular Species: ACID	HBA: 12	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.67	CX Basic pKa: ┄	CX LogP: 6.23	CX LogD: 4.34
Aromatic Rings: 5	Heavy Atoms: 62	QED Weighted: 0.14	Np Likeness Score: -1.12

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]

N-((2-methoxy-4-methylphenyl)sulfonyl)-2-(4-((4-methoxy-N-(2-oxo-2-((4-(trifluoromethyl)phenyl)sulfonamido)ethyl)phenyl)sulfonamido)indolin-1-yl)-2-(3-methoxyphenyl)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source