2-((2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)(methyl)amino)-N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)acetamide

ID: ALA5267184

Max Phase: Preclinical

Molecular Formula: C40H45N7O10

Molecular Weight: 783.84

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C40H45N7O10/c1-45(21-29-32(54-3)18-24(19-33(29)55-4)28-22-46(2)38(51)27-20-41-11-10-25(27)28)23-35(49)43-13-15-57-17-16-56-14-12-42-30-7-5-6-26-36(30)40(53)47(39(26)52)31-8-9-34(48)44-37(31)50/h5-7,10-11,18-20,22,31,42H,8-9,12-17,21,23H2,1-4H3,(H,43,49)(H,44,48,50)

Standard InChI Key: AIOCFZJGGGEWDK-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

BRD9 Tchem Cereblon/Bromodomain-containing protein 9 (14 Activities)

Discover Target: BRD9

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

A204 (242 Activities)

Explore this target

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

EOL1 (427 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: Yes	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 783.84	Molecular Weight (Monoisotopic): 783.3228	AlogP: 1.71	#Rotatable Bonds: 18
Polar Surface Area: 199.73	Molecular Species: NEUTRAL	HBA: 14	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 17	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 5.70	CX LogP: 0.16	CX LogD: 0.15
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.10	Np Likeness Score: -0.75

References

1. Wang C, Zhang Y, Wu Y, Xing D.. (2021) Developments of CRBN-based PROTACs as potential therapeutic agents., 225 [PMID:34411892] [10.1016/j.ejmech.2021.113749]
2. Zoppi V, Hughes SJ, Maniaci C, Testa A, Gmaschitz T, Wieshofer C, Koegl M, Riching KM, Daniels DL, Spallarossa A, Ciulli A.. (2019) Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7., 62 (2): [PMID:30540463] [10.1021/acs.jmedchem.8b01413]

2-((2,6-dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)(methyl)amino)-N-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethyl)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source