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Sulanemadlin 1mg

CAT: 0628-A22778-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
1451199-98-6

Chemical Information

Sulanemadlin

Sulanemadlin is an orally available peptide inhibitor of both murine double minute 2 (MDM2) and murine double minute X (MDMX), with potential antineoplastic activity. Upon oral administration, sulanemadlin binds to both MDM2 and MDMX and interferes with their interaction with the transcriptional activation domain of the tumor suppressor protein p53. By preventing MDM2-p53 and MDMX-p53 interactions, p53 activity is restored, which leads to p53-mediated induction of tumor cell apoptosis. MDM2 and MDMX, negative regulators of p53 function, are often overexpressed in cancer cells.

CAS Number1451199-98-6
PubChem CID164182053
IUPAC Name3-[(2S,5S,8S,11S,14S,17S,20S,24E,32R)-32-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-20-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-14-(3-amino-3-oxopropyl)-5-[(4-hydroxyphenyl)methyl]-8-(1H-indol-3-ylmethyl)-11,20,32-trimethyl-17-(2-methylpropyl)-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-24-en-2-yl]propanoic acid
Molecular FormulaC95H140N20O23
Molecular Weight1930.2
XLogP3.6
Topological Polar Surface Area674
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count23
Rotatable Bond Count37
Heavy Atom Count138
Formal Charge0
Complexity4220
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@](CCC/C=C/CCCCCC[C@@](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CCC(=O)O)(C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N)CC(C)C)CCC(=O)N
InChI
InChI=1S/C95H140N20O23/c1-50(2)44-69(106-60(13)117)88(133)113-76(59(12)116)91(136)111-72(46-61-30-24-23-25-31-61)90(135)115-95(15)43-29-22-20-18-16-17-19-21-28-42-94(14,92(137)105-58(11)82(127)103-56(9)81(126)102-55(8)80(125)101-54(7)79(124)100-53(6)78(123)99-52(5)77(97)122)114-89(134)70(45-51(3)4)108-84(129)67(38-40-74(96)119)107-83(128)57(10)104-86(131)73(48-63-49-98-66-33-27-26-32-65(63)66)110-87(132)71(47-62-34-36-64(118)37-35-62)109-85(130)68(112-93(95)138)39-41-75(120)121/h17,19,23-27,30-37,49-59,67-73,76,98,116,118H,16,18,20-22,28-29,38-48H2,1-15H3,(H2,96,119)(H2,97,122)(H,99,123)(H,100,124)(H,101,125)(H,102,126)(H,103,127)(H,104,131)(H,105,137)(H,106,117)(H,107,128)(H,108,129)(H,109,130)(H,110,132)(H,111,136)(H,112,138)(H,113,133)(H,114,134)(H,115,135)(H,120,121)/b19-17+/t52-,53+,54+,55+,56+,57+,58+,59-,67+,68+,69+,70+,71+,72+,73+,76+,94+,95-/m1/s1
InChIKey
VDLGAZDAHPLOIR-RLPDZDIMSA-N
Chemical Structure
2D Structure
2D structure of Sulanemadlin
CAS: 1451199-98-6
CID: 164182053
Formula: C95H140N20O23
MW: 1930.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1930.2
XLogP33.6
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count23
Rotatable Bond Count37
Exact Mass1930.04337563
Monoisotopic Mass1929.04002079
Topological Polar Surface Area674 Ų
Heavy Atom Count138
Formal Charge0
Complexity4220
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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