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Ad-JQ1

CAT: 0013-GTR19264365-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19264365-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Ad-JQ1 (Compound 16) is a Target Protein Ligand-Linker Conjugate incorporating a BRD4 ligand and a PROTAC linker capable of recruiting E3 ligase. It is utilized in the synthesis of PROTACβ-NF-JQ1.
CAS Number
2497485-14-8
Field of Research
Epigenetics & Chromatin, Pharmacology & Drug Discovery
Smiles
C (C (NCCOCCOCCNC (C[C@H]1C=2N (C3=C (C (=N1) C4=CC=C (Cl) C=C4) C (C) =C (C) S3) C (C) =NN2) =O) =O) C56CC7CC (C5) CC (C6) C7
Molecular Formula
C37H47ClN6O4S
Molecular Weight
707.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethyl]-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]acetamide
CAS Number2497485-14-8
PubChem CID178203398
IUPAC NameN-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethyl]-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]acetamide
Molecular FormulaC37H47ClN6O4S
Molecular Weight707.3
XLogP5.7
Topological Polar Surface Area148
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Heavy Atom Count49
Formal Charge0
Complexity1160
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCNC(=O)CC45CC6CC(C4)CC(C6)C5)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C37H47ClN6O4S/c1-22-23(2)49-36-33(22)34(28-4-6-29(38)7-5-28)41-30(35-43-42-24(3)44(35)36)17-31(45)39-8-10-47-12-13-48-11-9-40-32(46)21-37-18-25-14-26(19-37)16-27(15-25)20-37/h4-7,25-27,30H,8-21H2,1-3H3,(H,39,45)(H,40,46)/t25?,26?,27?,30-,37?/m0/s1
InChIKey
XWGOOEHRAWJMIT-YXYCRFMBSA-N
Chemical Structure
2D Structure
2D structure of N-[2-[2-[2-[[2-(1-adamantyl)acetyl]amino]ethoxy]ethoxy]ethyl]-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]acetamide
CAS: 2497485-14-8
CID: 178203398
Formula: C37H47ClN6O4S
MW: 707.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight707.3
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count14
Exact Mass706.3068029
Monoisotopic Mass706.3068029
Topological Polar Surface Area148 Ų
Heavy Atom Count49
Formal Charge0
Complexity1160
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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