BD-9136

CAT: 0804-HY-149878-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0804-HY-149878-02Size:5 mg

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Description

BD-9136 is a potent and highly selective BRD4 PROTAC depressant. BD-9136 has low-nanomolar degradation potencies against BRD4 , and its degradation selectivity for BRD4 is 1000 times that of BRD2 and BRD3 proteins. BD-9136 has antitumor activity[1]. (Pink: Desmethyl-QCA276 ; Black: 3- (2- (4-Methylpiperazin-1-yl) ethyl) azetidin-3-ol; Blue: Thalidomide-4-OH (HY-103596) )

CAS Number

3037514-38-5

UNSPSC

12352005

Target

Epigenetic Reader Domain; PROTACs

Type

Reference compound

Related Pathways

Epigenetics; PROTAC

Applications

Cancer-programmed cell death

Field of Research

Cancer

Assay Protocol

https://www.medchemexpress.com/bd-9136.html

Purity

98.81

Solubility

DMSO : 100 mg/mL (ultrasonic)

Smiles

CC1=NN=C2COCC(C(CC3=CC=CC=C3)=C(S4)C#CC5=CN(N=C5)C6(CCN7CCN(CC7)C)CN(C8=C(C9=CC=C8)C(N(C9=O)C%10CCC(NC%10=O)=O)=O)C6)=C4N21

Molecular Formula

C44H44N10O5S

Molecular Weight

824.95

References & Citations

[1]Hu J, et al. Precise Conformational Control Yielding Highly Potent and Exceptionally Selective BRD4 Degraders with Strong Antitumor Activity. J Med Chem. 2023 Jun 22;66 (12) :8222-8237.

Shipping Conditions

Blue Ice

Storage Conditions

-20°C (Powder, protect from light, stored under nitrogen)

Scientific Category

Reference compound1

Clinical Information

No Development Reported

Chemical Information

4-(3-(4-((3-Benzyl-9-methyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)ethynyl)-1H-pyrazol-1-yl)-3-(2-(4-methylpiperazin-1-yl)ethyl)azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

CAS Number	3037514-38-5
PubChem CID	170901791
IUPAC Name	4-[3-[4-[2-(5-benzyl-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl)ethynyl]pyrazol-1-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Molecular Formula	C44H44N10O5S
Molecular Weight	825.0
XLogP	2.8
Topological Polar Surface Area	179
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Heavy Atom Count	60
Formal Charge	0
Complexity	1720

SMILES

CC1=NN=C2N1C3=C(COC2)C(=C(S3)C#CC4=CN(N=C4)C5(CN(C5)C6=CC=CC7=C6C(=O)N(C7=O)C8CCC(=O)NC8=O)CCN9CCN(CC9)C)CC1=CC=CC=C1

InChI

InChI=1S/C44H44N10O5S/c1-28-47-48-37-25-59-24-33-32(21-29-7-4-3-5-8-29)36(60-43(33)53(28)37)13-11-30-22-45-52(23-30)44(15-16-50-19-17-49(2)18-20-50)26-51(27-44)34-10-6-9-31-39(34)42(58)54(41(31)57)35-12-14-38(55)46-40(35)56/h3-10,22-23,35H,12,14-21,24-27H2,1-2H3,(H,46,55,56)

InChIKey

WNTMFWJFGDGXOH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3037514-38-5

CID: 170901791

Formula: C44H44N10O5S

MW: 825.0

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	825.0
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	824.32168572
Monoisotopic Mass	824.32168572
Topological Polar Surface Area	179 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1720
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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A24413-10	BD-9136 10mg
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A24413-5	BD-9136 5mg
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T205677-01	BD-1047
TRP-00437-01	BD-10X

BD-9136

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