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UNC6852

CAT: 0013-GTR19175532-03Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19175532-03Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
UNC6852
CAS Number
2688842-08-0
Product Name Alternative
EED, Inhibitor, HistoneMethyltransferase, Histone Methyltransferase, inhibit, Ligands for Target Protein for PROTAC, LigandsforTargetProteinforPROTAC, PROTAC, PROTACs, PRC2, UNC 6852, UNC6852, UNC-6852
Field of Research
Epigenetics & Chromatin, Pharmacology & Drug Discovery
Purity
96.64% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween 80+45% Saline:5 mg/mL (6 mM) ; DMSO:95 mg/mL (114.05 mM)
Smiles
Cc1ncsc1-c1ccc (CNC (=O) [C@@H]2C[C@@H] (O) CN2C (=O) [C@@H] (NC (=O) CCCNC (=O) c2ccc (cc2) -c2cnc (NCc3ccco3) n3cnnc23) C (C) (C) C) cc1
Molecular Formula
C43H48N10O6S
Molecular Weight
832.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-((S)-2-(4-(4-(5-((Furan-2-ylmethyl)amino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2688842-08-0
PubChem CID146014466
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzoyl]amino]butanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC43H48N10O6S
Molecular Weight833.0
XLogP4.7
Topological Polar Surface Area237
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count60
Formal Charge0
Complexity1460
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)CCCNC(=O)C4=CC=C(C=C4)C5=CN=C(N6C5=NN=C6)NCC7=CC=CO7)O
InChI
InChI=1S/C43H48N10O6S/c1-26-36(60-25-48-26)29-11-9-27(10-12-29)20-45-40(57)34-19-31(54)23-52(34)41(58)37(43(2,3)4)50-35(55)8-5-17-44-39(56)30-15-13-28(14-16-30)33-22-47-42(53-24-49-51-38(33)53)46-21-32-7-6-18-59-32/h6-7,9-16,18,22,24-25,31,34,37,54H,5,8,17,19-21,23H2,1-4H3,(H,44,56)(H,45,57)(H,46,47)(H,50,55)/t31-,34+,37-/m1/s1
InChIKey
PPNNFXIBKLCMTI-WXEAQWFJSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(4-(4-(5-((Furan-2-ylmethyl)amino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl)benzamido)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2688842-08-0
CID: 146014466
Formula: C43H48N10O6S
MW: 833.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight833.0
XLogP34.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass832.34790046
Monoisotopic Mass832.34790046
Topological Polar Surface Area237 Ų
Heavy Atom Count60
Formal Charge0
Complexity1460
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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