N1-(2-(6-(4-bromophenylthio)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-N6-(6-(6-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)hexanamido)hexyl)adipamide

ID: ALA4476628

PubChem CID: 155538516

Max Phase: Preclinical

Molecular Formula: C51H56BrN7O9S

Molecular Weight: 1023.02

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O

Standard InChI: InChI=1S/C51H56BrN7O9S/c52-32-19-21-33(22-20-32)69-40-25-23-37-45-34(40)12-10-13-35(45)48(65)58(49(37)66)31-30-56-43(62)18-6-5-17-42(61)55-29-8-2-1-7-28-54-41(60)16-4-3-9-27-53-38-15-11-14-36-46(38)51(68)59(50(36)67)39-24-26-44(63)57-47(39)64/h10-15,19-23,25,39,53H,1-9,16-18,24,26-31H2,(H,54,60)(H,55,61)(H,56,62)(H,57,63,64)

Standard InChI Key: FYIWWDWHVIMDPC-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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

MCL1 Tchem MCL1/Protein cereblon (136 Activities)

Discover Target: MCL1

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

BCL2 Tclin Protein cereblon/Apoptosis regulator Bcl-2 (74 Activities)

Discover Target: BCL2

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: 1023.02	Molecular Weight (Monoisotopic): 1021.3044	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Wang Z, He N, Guo Z, Niu C, Song T, Guo Y, Cao K, Wang A, Zhu J, Zhang X, Zhang Z.. (2019) Proteolysis Targeting Chimeras for the Selective Degradation of Mcl-1/Bcl-2 Derived from Nonselective Target Binding Ligands., 62 (17): [PMID:31389699] [10.1021/acs.jmedchem.9b00919]

N1-(2-(6-(4-bromophenylthio)-1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl)-N6-(6-(6-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-ylamino)hexanamido)hexyl)adipamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source