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JPS036

CAT: 0013-GTR19221225Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221225Size:5 mg
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Description
JPS036 is a VHL-based PROTAC that selectively degrades class I HDACs, primarily HDAC1/2. This degradation induces widespread gene expression changes and promotes apoptosis in cellular models like HCT116, supporting its use in oncology and epigenetics research.
CAS Number
2669785-85-5
Field of Research
Epigenetics & Chromatin, Molecular Biology, Pharmacology & Drug Discovery
Smiles
Cc1ncsc1-c1ccc (CNC (=O) [C@@H]2C[C@@H] (O) CN2C (=O) [C@@H] (NC (=O) C2 (F) CC2) C (C) (C) C) c (OCCCCCCCCCCCC (=O) Nc2ccc (cc2) C (=O) Nc2ccccc2N) c1
Molecular Formula
C51H66FN7O7S
Molecular Weight
940.18
Storage Conditions
-20°C
Notes
For research use only.

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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