8W7

(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

Created:	2017-03-08
Last modified:	2017-05-03

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4 entries where 8W7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	12

2D diagram of 8W7

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Chemical Component Summary
Name	(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione
Formula	C₂₅ H₂₇ N₃ O₅
Molecular Weight	449.499
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)OCc5ccc(CN4CCOCC4)cc5
SMILES	CACTVS	3.385	O=C1CC[CH](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)C5CCC(=O)NC5=O
Canonical SMILES	CACTVS	3.385	O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(c(c1)OCc3ccc(cc3)CN4CCOCC4)CN(C2=O)[C@H]5CCC(=O)NC5=O
InChI	InChI	1.03	InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
InChIKey	InChI	1.03	IXZOHGPZAQLIBH-NRFANRHFSA-N

Drug Info: DrugBank

DrugBank ID	DB12101
Name	Iberdomide
Groups	investigational
Description	Iberdomide (CC-220) has been used in trials studying the treatment of Systemic Lupus Erythematosus.
Synonyms	Iberdomide 2,6-Piperidinedione, 3-(1,3-dihydro-4-((4-(4-morpholinylmethyl)phenyl)methoxy)-1-oxo-2H-isoindol-2-yl)-, (3S)- (S)-3-(4-((4-(Morpholinomethyl)benzyl)oxy)-1-oxoisoindolin-2-yl)piperidine-2,6-dione
Categories	Acids, Carbocyclic Heterocyclic Compounds, Fused-Ring Imides Isoindoles Oxazines Phthalic Acids Piperidines
CAS number	1323403-33-3

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3989927
PubChem	67335295
ChEMBL	CHEMBL3989927

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.