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

ID: ALA4573464

PubChem CID: 155563583

Max Phase: Preclinical

Molecular Formula: C42H44Cl2FN5O5

Molecular Weight: 788.75

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1C(=O)CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C1=O

Standard InChI: InChI=1S/C42H44Cl2FN5O5/c1-49-33(51)18-17-32(39(49)54)50-23-28-24(11-8-12-26(28)38(50)53)10-4-2-7-21-46-37(52)36-34(27-13-9-14-30(44)35(27)45)42(41(48-36)19-5-3-6-20-41)29-16-15-25(43)22-31(29)47-40(42)55/h8-9,11-16,22,32,34,36,48H,2-7,10,17-21,23H2,1H3,(H,46,52)(H,47,55)/t32?,34-,36+,42+/m0/s1

Standard InChI Key: ROSHJXSVZKWSQY-YIHNPDIESA-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

MDA-MB-231 (73002 Activities)

Explore this target

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

MDA-MB-468 (9477 Activities)

Explore this target

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: 788.75	Molecular Weight (Monoisotopic): 787.2704	AlogP: 6.41	#Rotatable Bonds: 9
Polar Surface Area: 127.92	Molecular Species: BASE	HBA: 6	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.85	CX Basic pKa: 9.07	CX LogP: 6.14	CX LogD: 4.47
Aromatic Rings: 3	Heavy Atoms: 55	QED Weighted: 0.17	Np Likeness Score: 0.02

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-(5-(2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)pentyl)-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