(3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(2-(2-(2-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propoxy)-ethoxy)ethoxy)ethyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide

ID: ALA4572562

PubChem CID: 155563756

Max Phase: Preclinical

Molecular Formula: C45H50Cl2FN5O8

Molecular Weight: 878.83

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CCC(N2Cc3c(CCCOCCOCCOCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1

Standard InChI: InChI=1S/C45H50Cl2FN5O8/c46-28-12-13-32-34(25-28)50-43(58)45(32)37(30-10-5-11-33(47)38(30)48)39(52-44(45)16-2-1-3-17-44)41(56)49-18-20-60-22-24-61-23-21-59-19-6-8-27-7-4-9-29-31(27)26-53(42(29)57)35-14-15-36(54)51-40(35)55/h4-5,7,9-13,25,35,37,39,52H,1-3,6,8,14-24,26H2,(H,49,56)(H,50,58)(H,51,54,55)/t35?,37-,39+,45+/m0/s1

Standard InChI Key: NGZJTKCQKBOQNF-XHXLSXGSSA-N

Molfile:

 
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M  END

Associated Targets(Human)

RS4-11 (1012 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CRBN Tclin Cereblon/GSPT1/Cullin-4A/DDB1 (28 Activities)

Discover Target: CRBN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 878.83	Molecular Weight (Monoisotopic): 877.3020	AlogP: 5.34	#Rotatable Bonds: 16
Polar Surface Area: 164.40	Molecular Species: BASE	HBA: 9	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 9.07	CX LogP: 4.89	CX LogD: 3.22
Aromatic Rings: 3	Heavy Atoms: 61	QED Weighted: 0.11	Np Likeness Score: -0.05

References

1. Yang J, Li Y, Aguilar A, Liu Z, Yang CY, Wang S.. (2019) Simple Structural Modifications Converting a Bona fide MDM2 PROTAC Degrader into a Molecular Glue Molecule: A Cautionary Tale in the Design of PROTAC Degraders., 62 (21): [PMID:31560543] [10.1021/acs.jmedchem.9b00846]

(3'R,4'S,5'R)-6''-Chloro-4'-(3-chloro-2-fluorophenyl)-N-(2-(2-(2-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propoxy)-ethoxy)ethoxy)ethyl)-2''-oxodispiro[cyclohexane-1,2'-pyrrolidine-3',3''-indoline]-5'-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source