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

ID: ALA4439038

PubChem CID: 155513625

Max Phase: Preclinical

Molecular Formula: C41H42Cl2FN5O6

Molecular Weight: 790.72

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(CCCOCCNC(=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/C41H42Cl2FN5O6/c42-24-12-13-28-30(21-24)46-39(54)41(28)33(26-10-5-11-29(43)34(26)44)35(48-40(41)16-2-1-3-17-40)37(52)45-18-20-55-19-6-8-23-7-4-9-25-27(23)22-49(38(25)53)31-14-15-32(50)47-36(31)51/h4-5,7,9-13,21,31,33,35,48H,1-3,6,8,14-20,22H2,(H,45,52)(H,46,54)(H,47,50,51)/t31?,33-,35+,41+/m0/s1

Standard InChI Key: XMJOGAYFUMUULD-OYGJEQPESA-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

GSPT1 Tbio Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (99 Activities)

Discover Target: GSPT1

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: 790.72	Molecular Weight (Monoisotopic): 789.2496	AlogP: 5.31	#Rotatable Bonds: 10
Polar Surface Area: 145.94	Molecular Species: BASE	HBA: 7	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 9.07	CX LogP: 4.98	CX LogD: 3.31
Aromatic Rings: 3	Heavy Atoms: 55	QED Weighted: 0.16	Np Likeness Score: -0.03

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-(3-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)propoxy)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

Biocomponents

Calculated Properties

References

Source