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JPS016

CAT: 0931-T74454-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74454-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2669785-77-5
Target
PROTACs, Others, HDAC
Related Pathways
Others, Chromatin/Epigenetic, DNA Damage/DNA Repair, PROTAC
Bioactivity
JPS016, a benzamide-based Von Hippel-Lindau (VHL) E3-ligase proteolysis targeting chimera (PROTAC), effectively degrades class I histone deacetylase (HDAC) . It serves as a potent HDAC1/2 degrader, resulting in a significant 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)COCCCCCCCCCOCC(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2N)C(C)(C)C)cc1
Molecular Formula
C48H63N7O8S
Molecular Weight
898.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 163322304
CAS Number2669785-77-5
PubChem CID163322304
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[9-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-2-oxoethoxy]nonoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC48H63N7O8S
Molecular Weight898.1
XLogP6.2
Topological Polar Surface Area243
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Heavy Atom Count64
Formal Charge0
Complexity1470
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)COCCCCCCCCCOCC(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)O
InChI
InChI=1S/C48H63N7O8S/c1-32-43(64-31-51-32)34-18-16-33(17-19-34)27-50-46(60)40-26-37(56)28-55(40)47(61)44(48(2,3)4)54-42(58)30-63-25-13-9-7-5-6-8-12-24-62-29-41(57)52-36-22-20-35(21-23-36)45(59)53-39-15-11-10-14-38(39)49/h10-11,14-23,31,37,40,44,56H,5-9,12-13,24-30,49H2,1-4H3,(H,50,60)(H,52,57)(H,53,59)(H,54,58)/t37-,40+,44-/m1/s1
InChIKey
BOXZMOCGSKLDAH-OUZJXKGJSA-N
Chemical Structure
2D Structure
2D structure of CID 163322304
CAS: 2669785-77-5
CID: 163322304
Formula: C48H63N7O8S
MW: 898.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight898.1
XLogP36.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Exact Mass897.44588317
Monoisotopic Mass897.44588317
Topological Polar Surface Area243 Ų
Heavy Atom Count64
Formal Charge0
Complexity1470
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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