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MZP-55

CAT: 0931-T13786-06Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T13786-06Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2010159-48-3
Target
Epigenetic Reader Domain, PROTACs
Related Pathways
Chromatin/Epigenetic, PROTAC
Bioactivity
MZP-55 is a selective BRD3/4 degrader based on PROTAC technology (Brd4BD2 with Kd of 8 nM)
Smiles
N([C@H]1C=2C(N(C(C)=O)[C@@H](C)C1)=CC=C(C2)C3=CC=C(C(NCCOCCOCCOCCOCC(N[C@H](C(=O)N4[C@H](C(NCC5=CC=C(C=C5)C6=C(C)N=CS6)=O)C[C@@H](O)C4)[C@](C)(C)C)=O)=O)C=C3)C7=CC=C(Cl)C=C7
Molecular Formula
C57H70ClN7O10S
Molecular Weight
1080.73
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2010159-48-3
PubChem CID122539896
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC57H70ClN7O10S
Molecular Weight1080.7
XLogP6.4
Topological Polar Surface Area238
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Heavy Atom Count76
Formal Charge0
Complexity1840
SMILES
C[C@H]1C[C@H](C2=C(N1C(=O)C)C=CC(=C2)C3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)NC7=CC=C(C=C7)Cl
InChI
InChI=1S/C57H70ClN7O10S/c1-36-29-48(62-45-18-16-44(58)17-19-45)47-30-43(15-20-49(47)65(36)38(3)66)40-11-13-42(14-12-40)54(69)59-21-22-72-23-24-73-25-26-74-27-28-75-34-51(68)63-53(57(4,5)6)56(71)64-33-46(67)31-50(64)55(70)60-32-39-7-9-41(10-8-39)52-37(2)61-35-76-52/h7-20,30,35-36,46,48,50,53,62,67H,21-29,31-34H2,1-6H3,(H,59,69)(H,60,70)(H,63,68)/t36-,46+,48+,50-,53+/m0/s1
InChIKey
UHWNJFZTYJNBAN-HYXXSBGTSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-[[2-[2-[2-[2-[2-[[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2010159-48-3
CID: 122539896
Formula: C57H70ClN7O10S
MW: 1080.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1080.7
XLogP36.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count25
Exact Mass1079.4593403
Monoisotopic Mass1079.4593403
Topological Polar Surface Area238 Ų
Heavy Atom Count76
Formal Charge0
Complexity1840
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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