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(S) -GNE-987

CAT: 0804-HY-129937Size: 1 EachDry Ice: NoHazardous: No
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Description
(S) -GNE-987 (compound 4), the GNE-987 (a chimeric BET degrader) hydroxy-proline epimer, abrogates binding to von Hippel-Lindau and does not degrade BRD4 protein. (S) -GNE-987 binds to the BRD4 BD1 (IC50=4 nM) and BD2 (3.9 nM) bromodomains and can be used to design PROTAC-Antibody Conjugate (PAC) [1].
CAS Number
2738533-33-8
UNSPSC
12352005
Target
Epigenetic Reader Domain; PROTACs
Type
Reference compound
Related Pathways
Epigenetics; PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/s-gne-987.html
Solubility
10 mM in DMSO
Smiles
O=C([C@H](C[C@H](O)C1)N1C([C@@H](NC(CCCCCCCCCCNC(C2=C(CS(=O)(C)=O)C=C(C(N(C3=NC=C(F)C=C3F)C4)=C2)C5=CN(C)C(C6=C5C4=CN6)=O)=O)=O)C(C)(C)C)=O)NCC7=CC=C(C(SC=N8)=C8C)C=C7
Molecular Formula
C56H67F2N9O8S2
Molecular Weight
1096.31
References & Citations
[1]Pillow TH, et al. Antibody Conjugation of a Chimeric BET Degrader Enables in vivo Activity. ChemMedChem. 2019 Oct 31.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
BRD4; von Hippel-Lindau (VHL)

Chemical Information

12-(3,5-difluoro-2-pyridinyl)-N-[11-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1,5,7,9,13(17)-pentaene-9-carboxamide
CAS Number2738533-33-8
PubChem CID168438945
IUPAC Name12-(3,5-difluoro-2-pyridinyl)-N-[11-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1,5,7,9,13(17)-pentaene-9-carboxamide
Molecular FormulaC56H69F2N9O8S2
Molecular Weight1098.3
XLogP4.8
Topological Polar Surface Area260
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Heavy Atom Count77
Formal Charge0
Complexity2510
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)CCCCCCCCCCNC(=O)C4=C5CN(C6=C5C(=C7C(=C4CS(=O)(=O)C)C=CN(C7=O)C)NCC6)C8=C(C=C(C=N8)F)F)O
InChI
InChI=1S/C56H69F2N9O8S2/c1-33-49(76-32-63-33)35-18-16-34(17-19-35)27-62-52(70)43-26-37(68)29-67(43)55(73)50(56(2,3)4)64-44(69)15-13-11-9-7-8-10-12-14-22-60-53(71)45-39-30-66(51-41(58)25-36(57)28-61-51)42-20-23-59-48(46(39)42)47-38(21-24-65(5)54(47)72)40(45)31-77(6,74)75/h16-19,21,24-25,28,32,37,43,50,59,68H,7-15,20,22-23,26-27,29-31H2,1-6H3,(H,60,71)(H,62,70)(H,64,69)/t37-,43-,50+/m0/s1
InChIKey
BACNODYHHDGTRW-AREMGZRVSA-N
Chemical Structure
2D Structure
2D structure of 12-(3,5-difluoro-2-pyridinyl)-N-[11-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-11-oxoundecyl]-4-methyl-8-(methylsulfonylmethyl)-3-oxo-4,12,16-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1,5,7,9,13(17)-pentaene-9-carboxamide
CAS: 2738533-33-8
CID: 168438945
Formula: C56H69F2N9O8S2
MW: 1098.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1098.3
XLogP34.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count22
Exact Mass1097.46785886
Monoisotopic Mass1097.46785886
Topological Polar Surface Area260 Ų
Heavy Atom Count77
Formal Charge0
Complexity2510
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS5753210GNE-987
A23927-10GNE-987 10mg
A23927-1GNE-987 1mg
A23927-50GNE-987 50mg
T12798-01(S) -GNE-987
MBS5767545(S)-GNE-987
A23927-5GNE-987 5mg
sc-481117AOI 987
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