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JPS035

CAT: 0931-T74455-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74455-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2669785-84-4
Target
PROTACs, Others, HDAC
Related Pathways
DNA Damage/DNA Repair, Others, PROTAC, Chromatin/Epigenetic
Bioactivity
JPS035, a benzamide-based Von Hippel-Lindau (VHL) E3-ligase proteolysis targeting chimera (PROTAC), effectively degrades class I histone deacetylase (HDAC), specifically HDAC1/2. Its potent activity is associated with an increase in differentially expressed genes and enhanced apoptosis in HCT116 cells [1].
Smiles
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(cc1OCCCCCCCCCCCC(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1N)-c1scnc1C)C(C)(C)C
Molecular Formula
C49H65N7O7S
Molecular Weight
896.15
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 156808398
CAS Number2669785-84-4
PubChem CID156808398
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[[2-[12-[4-[(2-aminophenyl)carbamoyl]anilino]-12-oxododecoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
Molecular FormulaC49H65N7O7S
Molecular Weight896.1
XLogP7.6
Topological Polar Surface Area233
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Heavy Atom Count64
Formal Charge0
Complexity1490
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)C)O)OCCCCCCCCCCCC(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N
InChI
InChI=1S/C49H65N7O7S/c1-32-44(64-31-52-32)35-20-21-36(29-51-47(61)41-28-38(58)30-56(41)48(62)45(49(3,4)5)53-33(2)57)42(27-35)63-26-16-12-10-8-6-7-9-11-13-19-43(59)54-37-24-22-34(23-25-37)46(60)55-40-18-15-14-17-39(40)50/h14-15,17-18,20-25,27,31,38,41,45,58H,6-13,16,19,26,28-30,50H2,1-5H3,(H,51,61)(H,53,57)(H,54,59)(H,55,60)/t38-,41+,45-/m1/s1
InChIKey
XPJGKIYHVFVWKJ-XVYMMXEDSA-N
Chemical Structure
2D Structure
2D structure of CID 156808398
CAS: 2669785-84-4
CID: 156808398
Formula: C49H65N7O7S
MW: 896.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.1
XLogP37.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Exact Mass895.46661861
Monoisotopic Mass895.46661861
Topological Polar Surface Area233 Ų
Heavy Atom Count64
Formal Charge0
Complexity1490
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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