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BRD0639

CAT: 0804-HY-132309-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132309-01Size:5 mg
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Description
BRD0639 is a first-in-class inhibitor of the PRMT5-substrate adaptor interaction. BRD0639 is a PRMT5 binding motif (PBM) -competitive agent that can support studies of PBM dependent PRMT5 activities[1].
CAS Number
2760881-74-9
UNSPSC
12352005
Target
Histone Methyltransferase
Type
Reference compound
Related Pathways
Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/brd0639.html
Purity
98.04
Solubility
DMSO : 250 mg/mL (ultrasonic)
Smiles
C[C@H](N1C(C=C(Cl)C=N1)=O)C(NC2=CC=C(C)C(S(=O)(NCCC3=NC=CC=C3)=O)=C2)=O
Molecular Formula
C21H22ClN5O4S
Molecular Weight
475.95
References & Citations
[1]McKinney DC, et al. Discovery of a First-in-Class Inhibitor of the PRMT5-Substrate Adaptor Interaction. J Med Chem. 2021;64 (15) :11148-11168.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PRMT5

Chemical Information

CID 156621384
CAS Number2760881-74-9
PubChem CID156621384
IUPAC Name(2S)-2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(2-pyridin-2-ylethylsulfamoyl)phenyl]propanamide
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.9
XLogP1.9
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity857
SMILES
CC1=C(C=C(C=C1)NC(=O)[C@H](C)N2C(=O)C=C(C=N2)Cl)S(=O)(=O)NCCC3=CC=CC=N3
InChI
InChI=1S/C21H22ClN5O4S/c1-14-6-7-18(26-21(29)15(2)27-20(28)11-16(22)13-24-27)12-19(14)32(30,31)25-10-8-17-5-3-4-9-23-17/h3-7,9,11-13,15,25H,8,10H2,1-2H3,(H,26,29)/t15-/m0/s1
InChIKey
BXDCFRRDENJUJM-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of CID 156621384
CAS: 2760881-74-9
CID: 156621384
Formula: C21H22ClN5O4S
MW: 475.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight475.9
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass475.1081031
Monoisotopic Mass475.1081031
Topological Polar Surface Area129 Ų
Heavy Atom Count32
Formal Charge0
Complexity857
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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