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JPS014

CAT: 0931-T74453-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74453-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2669785-76-4
Target
PROTACs, Others, HDAC
Related Pathways
Others, DNA Damage/DNA Repair, PROTAC, Chromatin/Epigenetic
Bioactivity
JPS014, a benzamide-based Von Hippel-Lindau (VHL) E3-ligase proteolysis targeting chimera (PROTAC), effectively degrades class I histone deacetylase (HDAC), exhibiting potency as an HDAC1/2 degrader. This correlation is associated with an increase in differentially expressed genes and enhanced apoptosis in HCT116 cells [1].
Smiles
Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOCC(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2N)C(C)(C)C)cc1
Molecular Formula
C46H59N7O7S
Molecular Weight
854.07
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 163322303
CAS Number2669785-76-4
PubChem CID163322303
IUPAC Name(2S,4R)-1-[(2S)-2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC46H59N7O7S
Molecular Weight854.1
XLogP5.8
Topological Polar Surface Area233
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Heavy Atom Count61
Formal Charge0
Complexity1420
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)CCCCCCCCOCC(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)O
InChI
InChI=1S/C46H59N7O7S/c1-30-41(61-29-49-30)32-18-16-31(17-19-32)26-48-44(58)38-25-35(54)27-53(38)45(59)42(46(2,3)4)52-39(55)15-9-7-5-6-8-12-24-60-28-40(56)50-34-22-20-33(21-23-34)43(57)51-37-14-11-10-13-36(37)47/h10-11,13-14,16-23,29,35,38,42,54H,5-9,12,15,24-28,47H2,1-4H3,(H,48,58)(H,50,56)(H,51,57)(H,52,55)/t35-,38+,42-/m1/s1
InChIKey
QANLZMZKZIPVPD-DRTKLYQKSA-N
Chemical Structure
2D Structure
2D structure of CID 163322303
CAS: 2669785-76-4
CID: 163322303
Formula: C46H59N7O7S
MW: 854.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight854.1
XLogP35.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count21
Exact Mass853.41966842
Monoisotopic Mass853.41966842
Topological Polar Surface Area233 Ų
Heavy Atom Count61
Formal Charge0
Complexity1420
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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