4,4'-(2,2'-(ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(azanediyl)bis(2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione)

ID: ALA4435661

Cas Number: 2244520-98-5

PubChem CID: 137628659

Product Number: H412807, Order Now?

Max Phase: Preclinical

Molecular Formula: C32H32N6O10

Molecular Weight: 660.64

Molecule Type: Unknown

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3C2=O)C(=O)N1

Standard InChI: InChI=1S/C32H32N6O10/c39-23-9-7-21(27(41)35-23)37-29(43)17-3-1-5-19(25(17)31(37)45)33-11-13-47-15-16-48-14-12-34-20-6-2-4-18-26(20)32(46)38(30(18)44)22-8-10-24(40)36-28(22)42/h1-6,21-22,33-34H,7-16H2,(H,35,39,41)(H,36,40,42)

Standard InChI Key: OXIPFLHBDVDLDS-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

CRBN Tclin Cereblon/Ikaros (139 Activities)

Discover Target: CRBN

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

VHL Tchem VHL/Cereblon (225 Activities)

Discover Target: VHL

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: 660.64	Molecular Weight (Monoisotopic): 660.2180	AlogP: 0.05	#Rotatable Bonds: 13
Polar Surface Area: 209.62	Molecular Species: NEUTRAL	HBA: 12	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.29	CX Basic pKa: 1.63	CX LogP: 0.01	CX LogD: 0.01
Aromatic Rings: 2	Heavy Atoms: 48	QED Weighted: 0.17	Np Likeness Score: -0.38

References

1. Steinebach C, Sosič I, Lindner S, Bricelj A, Kohl F, Ng YLD, Monschke M, Wagner KG, Krönke J, Gütschow M.. (2019) A MedChem toolbox for cereblon-directed PROTACs., 10 (6): [PMID:31304001] [10.1039/C9MD00185A]
2. Girardini M,Maniaci C,Hughes SJ,Testa A,Ciulli A. (2019) Cereblon versus VHL: Hijacking E3 ligases against each other using PROTACs., 27 (12.0): [PMID:30826187] [10.1016/j.bmc.2019.02.048]
3. Matyskiela, Mary E ME and 18 more authors. 2018-01-25 A Cereblon Modulator (CC-220) with Improved Degradation of Ikaros and Aiolos. [PMID:28425720]

4,4'-(2,2'-(ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(azanediyl)bis(2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source