DBET57

CAT: 0804-HY-123844-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-123844-01Size:5 mg

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Description

DBET57 is an effective and selective BRD4BD1 degrader based on PROTAC technology, with the ability to induce cell apoptosis and anti-tumor activity. dBET57 mediates the recruitment of the E3 ubiquitin ligase CRL4Cereblon, showing a DC50/5h value of 500 nM for BRD4BD1[1][2].

CAS Number

1883863-52-2

UNSPSC

12352005

Hazard Statement

H302, H312, H315, H319, H332, H335

Target

Apoptosis; Epigenetic Reader Domain; PROTACs

Type

Reference compound

Related Pathways

Apoptosis; Epigenetics; PROTAC

Applications

Neuroscience-Neuromodulation

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/dbet57.html

Purity

99.94

Solubility

DMSO : 250 mg/mL (ultrasonic)

Smiles

O=C(NCCNC1=CC=CC(C(N2C(CC3)C(NC3=O)=O)=O)=C1C2=O)C[C@H]4C5=NN=C(C)N5C6=C(C(C)=C(C)S6)C(C7=CC=C(Cl)C=C7)=N4

Molecular Formula

C34H31ClN8O5S

Molecular Weight

699.18

Precautions

H302, H312, H315, H319, H332, H335

References & Citations

[1]Nowak RP, et al. Plasticity in binding confers selectivity in ligand-induced protein degradation. Nat Chem Biol. 2018 Jul;14 (7) :706-714.|[2]Si-Qi Jia, et al. The BRD4 Inhibitor dBET57 Exerts Anticancer Effects by Targeting Superenhancer-Related Genes in Neuroblastoma. J Immunol Res. 2022 Nov 16:2022:7945884.

Shipping Conditions

Room Temperature

Storage Conditions

4°C (Powder, protect from light)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Isoform

BRD4

Chemical Information

2-((9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo(8.3.0.0,2,6)trideca-2(6),4,7,10,12-pentaen-9-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)amino)ethyl)acetamide

CAS Number	1883863-52-2
PubChem CID	118912822
IUPAC Name	2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
Molecular Formula	C34H31ClN8O5S
Molecular Weight	699.2
XLogP	3.7
Topological Polar Surface Area	196
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Heavy Atom Count	49
Formal Charge	0
Complexity	1380

SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C

InChI

InChI=1S/C34H31ClN8O5S/c1-16-17(2)49-34-27(16)29(19-7-9-20(35)10-8-19)38-23(30-41-40-18(3)42(30)34)15-26(45)37-14-13-36-22-6-4-5-21-28(22)33(48)43(32(21)47)24-11-12-25(44)39-31(24)46/h4-10,23-24,36H,11-15H2,1-3H3,(H,37,45)(H,39,44,46)/t23-,24?/m0/s1

InChIKey

CZRLOIDJCMKJHE-UXMRNZNESA-N

Chemical Structure

2D Structure

CAS: 1883863-52-2

CID: 118912822

Formula: C34H31ClN8O5S

MW: 699.2

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	699.2
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	698.1826650
Monoisotopic Mass	698.1826650
Topological Polar Surface Area	196 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1380
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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A19133-100	DBET57 100mg
A19133-50	DBET57 50mg
A19133-10	DBET57 10mg
A19133-1	DBET57 1mg
A19133-500	DBET57 500mg
A19133-5	DBET57 5mg
A19133-25	DBET57 25mg
A19133-10mM-D	DBET57 10mM * 1mL in DMSO

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