14-(4-(2,6-Dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)piperazin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)-3,6,9,12-tetraoxatetradecanamide

ID: ALA5283301

Max Phase: Preclinical

Molecular Formula: C47H58N8O12

Molecular Weight: 927.02

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)c1CN1CCN(CCOCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI: InChI=1S/C47H58N8O12/c1-52-28-35(32-9-10-48-27-34(32)45(52)59)31-25-39(62-2)36(40(26-31)63-3)29-54-15-13-53(14-16-54)17-18-64-19-20-65-21-22-66-23-24-67-30-42(57)50-12-11-49-37-6-4-5-33-43(37)47(61)55(46(33)60)38-7-8-41(56)51-44(38)58/h4-6,9-10,25-28,38,49H,7-8,11-24,29-30H2,1-3H3,(H,50,57)(H,51,56,58)

Standard InChI Key: SDNYQFJDRMQSRQ-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

BRD7 Tchem Cereblon/Bromodomain-containing protein 7 (6 Activities)

Discover Target: BRD7

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 927.02	Molecular Weight (Monoisotopic): 926.4174	AlogP: 1.43	#Rotatable Bonds: 24
Polar Surface Area: 221.43	Molecular Species: NEUTRAL	HBA: 17	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 7.16	CX LogP: -0.09	CX LogD: -0.31
Aromatic Rings: 4	Heavy Atoms: 67	QED Weighted: 0.07	Np Likeness Score: -0.68

References

1. 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]

14-(4-(2,6-Dimethoxy-4-(2-methyl-1-oxo-1,2-dihydro-2,7-naphthyridin-4-yl)benzyl)piperazin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)-3,6,9,12-tetraoxatetradecanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source