NR-V04

CAT: 0013-GTR19239685-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19239685-01Size:50 mg

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Description

NR-V04 is a proteolysis-targeting chimera (PROTAC) designed to selectively degrade the nuclear receptor NR4A1. This small molecule tool compound enables the study of NR4A1's role in cancer, metabolism, and inflammation through both in vitro biochemical assays and in vivo model systems.

CAS Number

2766608-52-8

Field of Research

Metabolism Research, Pharmacology & Drug Discovery

Smiles

C[C@@]12[C@] (C) ([C@]3 ([C@@] (C) (CC1) CC[C@] (C (NCCOCCOCCOCCOCC (N[C@H] (C (=O) N4[C@H] (C (N[C@@H] (C) C5=CC=C (C=C5) C6=C (C) N=CS6) =O) C[C@@H] (O) C4) C (C) (C) C) =O) =O) (C) C3) [H]) CC[C@]7 (C) C2=CC=C8C7=CC (=O) C (O) =C8C

Molecular Formula

C62H87N5O11S

Molecular Weight

1110.45

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

CAS Number	2766608-52-8
PubChem CID	166998154
IUPAC Name	(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular Formula	C62H87N5O11S
Molecular Weight	1110.4
XLogP	7.6
Topological Polar Surface Area	243
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	22
Heavy Atom Count	79
Formal Charge	0
Complexity	2410

SMILES

CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C)C)C)C)O

InChI

InChI=1S/C62H87N5O11S/c1-38-44-16-17-48-60(9,45(44)33-47(69)51(38)71)21-23-62(11)49-34-59(8,19-18-58(49,7)20-22-61(48,62)10)56(74)63-24-25-75-26-27-76-28-29-77-30-31-78-36-50(70)66-53(57(4,5)6)55(73)67-35-43(68)32-46(67)54(72)65-39(2)41-12-14-42(15-13-41)52-40(3)64-37-79-52/h12-17,33,37,39,43,46,49,53,68,71H,18-32,34-36H2,1-11H3,(H,63,74)(H,65,72)(H,66,70)/t39-,43+,46-,49+,53+,58+,59+,60-,61+,62-/m0/s1

InChIKey

GAZVCLAVEAXIQM-ZVXNWPGJSA-N

Chemical Structure

2D Structure

CAS: 2766608-52-8

CID: 166998154

Formula: C62H87N5O11S

MW: 1110.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1110.4
XLogP3	7.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	22
Exact Mass	1109.61227978
Monoisotopic Mass	1109.61227978
Topological Polar Surface Area	243 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2410
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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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GTR19144670-01	SRC-1 NR box peptide acetate
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GTR19134579-01	Recombinant Influenza A virus (H7N9) NR (N) -3M2e Protein, N-His

Alternative Products

Catalog	Name
T201102-01	NR-V04
HY-156411	NR-NO2
T36260	NR 7h
T203688-01	NR-11c
HY-153932-01	NR-7h
HY-157591-01	MMH1-NR
HY-157592-01	MMH2-NR
T37068-01	NR-160
T203757-01	NR-6A
7572/10	NR 162

NR-V04

Chemical Information

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