N1-(2-(6-((4-Bromophenyl)thio)-1,3-dioxo-1H-benzo[de]-isoquinolin-2(3H)-yl)ethyl)-N6-(6-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)hexyl)adipamide

ID: ALA4546030

PubChem CID: 155553526

Max Phase: Preclinical

Molecular Formula: C46H47BrN6O8S

Molecular Weight: 923.89

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCNC(=O)CCCCC(=O)NCCN4C(=O)c5cccc6c(Sc7ccc(Br)cc7)ccc(c56)C4=O)c3C2=O)C1=O

Standard InChI: InChI=1S/C46H47BrN6O8S/c1-51-39(56)23-21-35(45(51)60)53-44(59)32-12-9-13-34(41(32)46(53)61)48-24-6-2-3-7-25-49-37(54)14-4-5-15-38(55)50-26-27-52-42(57)31-11-8-10-30-36(22-20-33(40(30)31)43(52)58)62-29-18-16-28(47)17-19-29/h8-13,16-20,22,35,48H,2-7,14-15,21,23-27H2,1H3,(H,49,54)(H,50,55)

Standard InChI Key: FWAQAYXHJXIVRY-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

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

NCI-H23 (49055 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: 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: 923.89	Molecular Weight (Monoisotopic): 922.2359	AlogP: 6.56	#Rotatable Bonds: 19
Polar Surface Area: 182.37	Molecular Species: NEUTRAL	HBA: 10	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.92	CX Basic pKa: 2.17	CX LogP: 5.67	CX LogD: 5.67
Aromatic Rings: 4	Heavy Atoms: 62	QED Weighted: 0.07	Np Likeness Score: -0.78

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-Bromophenyl)thio)-1,3-dioxo-1H-benzo[de]-isoquinolin-2(3H)-yl)ethyl)-N6-(6-((2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)hexyl)adipamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source