4-(((4-(N-(4-chlorobenzyl)-N-cyclopentylsulfamoyl)-N-(piperidin-4-ylmethyl)phenyl)sulfonamido)methyl)-N-(14-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-3,6,9,12-tetraoxatetradecyl)benzamide

ID: ALA5191585

PubChem CID: 168284857

Max Phase: Preclinical

Molecular Formula: C55H68ClN7O13S2

Molecular Weight: 1134.77

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)c4ccc(CN(CC5CCNCC5)S(=O)(=O)c5ccc(S(=O)(=O)N(Cc6ccc(Cl)cc6)C6CCCC6)cc5)cc4)c3C2=O)C(=O)N1

Standard InChI: InChI=1S/C55H68ClN7O13S2/c56-43-14-10-40(11-15-43)38-62(44-4-1-2-5-44)78(71,72)46-18-16-45(17-19-46)77(69,70)61(37-41-22-24-57-25-23-41)36-39-8-12-42(13-9-39)52(65)59-27-29-74-31-33-76-35-34-75-32-30-73-28-26-58-48-7-3-6-47-51(48)55(68)63(54(47)67)49-20-21-50(64)60-53(49)66/h3,6-19,41,44,49,57-58H,1-2,4-5,20-38H2,(H,59,65)(H,60,64,66)

Standard InChI Key: OWYXKRGXEAHYMU-UHFFFAOYSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1134.77	Molecular Weight (Monoisotopic): 1133.4005	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z.. (2021) Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges., 210 [PMID:33160761] [10.1016/j.ejmech.2020.112981]
2. Zimmermann, Gunther G and 8 more authors. 2014-06-26 Structure guided design and kinetic analysis of highly potent benzimidazole inhibitors targeting the PDEδ prenyl binding site. [PMID:24884780]
3. Cheng, Junfei; Li, Yu; Wang, Xu; Dong, Guoqiang and Sheng, Chunquan. 2020-07-23 Discovery of Novel PDEδ Degraders for the Treatment of KRAS Mutant Colorectal Cancer. [PMID:32603594]

4-(((4-(N-(4-chlorobenzyl)-N-cyclopentylsulfamoyl)-N-(piperidin-4-ylmethyl)phenyl)sulfonamido)methyl)-N-(14-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)-3,6,9,12-tetraoxatetradecyl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source