JPS004

CAT: 0013-GTR19275151-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19275151-01Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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Description

JPS004 is an HDAC1-3 PROTAC degrader that facilitates the degradation of HDAC1-3 and induces histone acetylation. Additionally, JPS004 can trigger apoptosis in cancer cells, making it applicable for cancer research.

CAS Number

2559747-12-3

Smiles

C ([C@@H] (NC (CCCCCCCCCCC (NC1=CC=C (C (NC2=C (N) C=CC=C2) =O) C=C1) =O) =O) [C@@] (C) (C) C) (=O) N3[C@H] (C (NCC4=CC=C (C=C4) C5=C (C) N=CS5) =O) C[C@@H] (O) C3

Molecular Formula

C47H61N7O6S

Molecular Weight

852.11

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

N-[4-[(2-aminophenyl)carbamoyl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]dodecanediamide

CAS Number	2559747-12-3
PubChem CID	166631109
IUPAC Name	N-[4-[(2-aminophenyl)carbamoyl]phenyl]-N'-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]dodecanediamide
Molecular Formula	C47H61N7O6S
Molecular Weight	852.1
XLogP	7.2
Topological Polar Surface Area	224
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Heavy Atom Count	61
Formal Charge	0
Complexity	1410

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)CCCCCCCCCCC(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=CC=C5N)O

InChI

InChI=1S/C47H61N7O6S/c1-31-42(61-30-50-31)33-21-19-32(20-22-33)28-49-45(59)39-27-36(55)29-54(39)46(60)43(47(2,3)4)53-41(57)18-12-10-8-6-5-7-9-11-17-40(56)51-35-25-23-34(24-26-35)44(58)52-38-16-14-13-15-37(38)48/h13-16,19-26,30,36,39,43,55H,5-12,17-18,27-29,48H2,1-4H3,(H,49,59)(H,51,56)(H,52,58)(H,53,57)/t36-,39+,43-/m1/s1

InChIKey

AQIQXAQNDASVRZ-IPQHXDNUSA-N

Chemical Structure

2D Structure

CAS: 2559747-12-3

CID: 166631109

Formula: C47H61N7O6S

MW: 852.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	852.1
XLogP3	7.2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	21
Exact Mass	851.44040386
Monoisotopic Mass	851.44040386
Topological Polar Surface Area	224 Å²
Heavy Atom Count	61
Formal Charge	0
Complexity	1410
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-176904	JPS004

JPS004

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