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

ID: ALA4439987

PubChem CID: 155514257

Max Phase: Preclinical

Molecular Formula: C40H40Cl2FN5O5

Molecular Weight: 760.69

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(CCCCNC(=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/C40H40Cl2FN5O5/c41-23-13-14-27-29(20-23)45-38(53)40(27)32(25-11-7-12-28(42)33(25)43)34(47-39(40)17-3-1-4-18-39)36(51)44-19-5-2-8-22-9-6-10-24-26(22)21-48(37(24)52)30-15-16-31(49)46-35(30)50/h6-7,9-14,20,30,32,34,47H,1-5,8,15-19,21H2,(H,44,51)(H,45,53)(H,46,49,50)/t30?,32-,34+,40+/m0/s1

Standard InChI Key: BARRRGHJVPGEOB-AKXSFRSWSA-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: 760.69	Molecular Weight (Monoisotopic): 759.2391	AlogP: 5.68	#Rotatable Bonds: 8
Polar Surface Area: 136.71	Molecular Species: BASE	HBA: 6	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 9.07	CX LogP: 5.47	CX LogD: 3.80
Aromatic Rings: 3	Heavy Atoms: 53	QED Weighted: 0.17	Np Likeness Score: 0.10

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