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ARV-771

CAT: 0931-T5435-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T5435-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1949837-12-0
Target
Epigenetic Reader Domain, PROTACs
Related Pathways
PROTAC, Chromatin/Epigenetic
Purity
0.9969
Bioactivity
ARV-771 is an effective BET degrader based on PROTAC technology. The Kd for BRD2 (1), BRD2 (2), BRD3 (1), BRD3 (2), BRD4 (1) and BRD4 (2) are 34 and 4.7 respectively. , 8.3, 7.6, 9.6 and 7.6 nM.
Smiles
CC=1C2=C(N3C([C@H](CC(NCCOCCCOCC(N[C@H](C(=O)N4[C@H](C(N[C@@H](C)C5=CC=C(C=C5)C=6SC=NC6C)=O)C[C@@H](O)C4)C(C)(C)C)=O)=O)N=C2C7=CC=C(Cl)C=C7)=NN=C3C)SC1C
Molecular Formula
C49H60ClN9O7S2
Molecular Weight
986.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Arv-771

A bromodomain containing 4 (BRD4) protein inhibitor

CAS Number1949837-12-0
PubChem CID126619980
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[3-[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]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC49H60ClN9O7S2
Molecular Weight986.6
XLogP5.9
Topological Polar Surface Area259
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Heavy Atom Count68
Formal Charge0
Complexity1750
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@H](C)C5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C49H60ClN9O7S2/c1-27-30(4)68-48-41(27)42(33-14-16-35(50)17-15-33)54-37(45-57-56-31(5)59(45)48)23-39(61)51-18-21-65-19-9-20-66-25-40(62)55-44(49(6,7)8)47(64)58-24-36(60)22-38(58)46(63)53-28(2)32-10-12-34(13-11-32)43-29(3)52-26-67-43/h10-17,26,28,36-38,44,60H,9,18-25H2,1-8H3,(H,51,61)(H,53,63)(H,55,62)/t28-,36+,37-,38-,44+/m0/s1
InChIKey
PQOGZKGXGLHDGS-QQRWPDCKSA-N
Chemical Structure
2D Structure
2D structure of Arv-771
CAS: 1949837-12-0
CID: 126619980
Formula: C49H60ClN9O7S2
MW: 986.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight986.6
XLogP35.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count19
Exact Mass985.3745653
Monoisotopic Mass985.3745653
Topological Polar Surface Area259 Ų
Heavy Atom Count68
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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