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NICE-01

CAT: 0013-GTR19218646-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218646-01Size:25 mg
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Description
NICE-01 (AP1867-PEG2-JQ1) is a bifunctional molecule that hijacks the nuclear protein BRD4 to co-transport and trap cytosolic cargoes inside the nucleus. This tool compound is used in vitro and in vivo to study and manipulate nuclear import processes, targeted protein degradation, and BRD4-related biology.
CAS Number
2982819-94-1
Field of Research
Epigenetics & Chromatin
Smiles
CC=1C2=C (N3C ([C@H] (CC (NCCOCCOCCNC (COC4=CC ([C@H] (OC (=O) [C@H]5N (C ([C@@H] (CC) C6=CC (OC) =C (OC) C (OC) =C6) =O) CCCC5) CCC7=CC (OC) =C (OC) C=C7) =CC=C4) =O) =O) N=C2C8=CC=C (Cl) C=C8) =NN=C3C) SC1C
Molecular Formula
C63H76ClN7O13S
Molecular Weight
1206.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

[(1R)-1-[3-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CAS Number2982819-94-1
PubChem CID169183208
IUPAC Name[(1R)-1-[3-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Molecular FormulaC63H76ClN7O13S
Molecular Weight1206.8
XLogP8.8
Topological Polar Surface Area250
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Heavy Atom Count85
Formal Charge0
Complexity2100
SMILES
CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCCOCCOCCNC(=O)C[C@H]5C6=NN=C(N6C7=C(C(=C(S7)C)C)C(=N5)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C63H76ClN7O13S/c1-10-47(44-34-53(78-7)59(80-9)54(35-44)79-8)61(74)70-27-12-11-16-49(70)63(75)84-50(23-17-41-18-24-51(76-5)52(32-41)77-6)43-14-13-15-46(33-43)83-37-56(73)66-26-29-82-31-30-81-28-25-65-55(72)36-48-60-69-68-40(4)71(60)62-57(38(2)39(3)85-62)58(67-48)42-19-21-45(64)22-20-42/h13-15,18-22,24,32-35,47-50H,10-12,16-17,23,25-31,36-37H2,1-9H3,(H,65,72)(H,66,73)/t47-,48-,49-,50+/m0/s1
InChIKey
USCBOLCYUGPYAF-YUZLDYPQSA-N
Chemical Structure
2D Structure
2D structure of [(1R)-1-[3-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
CAS: 2982819-94-1
CID: 169183208
Formula: C63H76ClN7O13S
MW: 1206.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1206.8
XLogP38.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count30
Exact Mass1205.4910344
Monoisotopic Mass1205.4910344
Topological Polar Surface Area250 Ų
Heavy Atom Count85
Formal Charge0
Complexity2100
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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