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JPS036

CAT: 0804-HY-145819-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145819-02Size:5 mg
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Description
JPS036 is a benzamide-based Von Hippel-Lindau (VHL) E3-ligase proteolysis targeting chimeras (PROTAC) . JPS036 degrades class I histone deacetylase (HDAC) . JPS036 is potent HDAC1/2 degrader correlated with greater total differentially expressed genes and enhanced apoptosis in HCT116 cells[1].
CAS Number
2669785-85-5
UNSPSC
12352005
Target
HDAC; PROTACs
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/jps036.html
Purity
99.31
Solubility
10 mM in DMSO
Smiles
O=C(C1(CC1)F)N[C@@H](C(C)(C)C)C(N2[C@@H](C[C@H](C2)O)C(NCC3=C(C=C(C4=C(N=CS4)C)C=C3)OCCCCCCCCCCCC(NC5=CC=C(C=C5)C(NC6=C(C=CC=C6)N)=O)=O)=O)=O
Molecular Formula
C51H66FN7O7S
Molecular Weight
940.18
References & Citations
[1]Smalley JP, et al. Optimization of Class I Histone Deacetylase PROTACs Reveals that HDAC1/2 Degradation is Critical to Induce Apoptosis and Cell Arrest in Cancer Cells. J Med Chem. 2022;65 (7) :5642-5659.
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

CID 156808378
CAS Number2669785-85-5
PubChem CID156808378
IUPAC Name(2S,4R)-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
Molecular FormulaC51H66FN7O7S
Molecular Weight940.2
XLogP8.3
Topological Polar Surface Area233
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Heavy Atom Count67
Formal Charge0
Complexity1630
SMILES
CC1=C(SC=N1)C2=CC(=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)F)O)OCCCCCCCCCCCC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=CC=C6N
InChI
InChI=1S/C51H66FN7O7S/c1-33-44(67-32-55-33)35-19-20-36(30-54-47(63)41-29-38(60)31-59(41)48(64)45(50(2,3)4)58-49(65)51(52)25-26-51)42(28-35)66-27-15-11-9-7-5-6-8-10-12-18-43(61)56-37-23-21-34(22-24-37)46(62)57-40-17-14-13-16-39(40)53/h13-14,16-17,19-24,28,32,38,41,45,60H,5-12,15,18,25-27,29-31,53H2,1-4H3,(H,54,63)(H,56,61)(H,57,62)(H,58,65)/t38-,41+,45-/m1/s1
InChIKey
NAADBQUVFJWCFU-XVYMMXEDSA-N
Chemical Structure
2D Structure
2D structure of CID 156808378
CAS: 2669785-85-5
CID: 156808378
Formula: C51H66FN7O7S
MW: 940.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight940.2
XLogP38.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Exact Mass939.47284681
Monoisotopic Mass939.47284681
Topological Polar Surface Area233 Ų
Heavy Atom Count67
Formal Charge0
Complexity1630
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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