Name: cBu-Cit-PROTAC BRD4 Degrader-5
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HIT ID:HIT218849723
Cas No:
Common Name:cBu-Cit-PROTAC BRD4 Degrader-5
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(1-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}cyclobutyl)formamido]pentanamido]phenyl}methyl N-({[(3R,5S)-1-[(2S)-2-(2-{2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethoxy}acetamido)-3,3-dimethylbutanoyl]-5-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]oxy}methyl)carbamate
IUPAC:{4-[(2S)-5-(carbamoylamino)-2-[(1-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}cyclobutyl)formamido]pentanamido]phenyl}methyl N-({[(3R,5S)-1-[(2S)-2-(2-{2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethoxy}acetamido)-3,3-dimethylbutanoyl]-5-({[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}carbamoyl)pyrrolidin-3-yl]oxy}methyl)carbamate
InChIKey:AXNZHWUDHVYOJC-BGALQBQESA-N

Molecular Formula:C79H99ClN16O16S2
Molecular Weight:1628.33
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)C(C)(C)C)OCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(CCC3)C(=O)NCCCCCN3C(=O)C=CC3=O)cc2)cc1
SMILES:Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)C(C)(C)C)OCNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C3(CCC3)C(=O)NCCCCCN3C(=O)C=CC3=O)cc2)cc1

cBu-Cit-PROTAC BRD4 Degrader-5, a cBu-Cit conjugated PROTAC degrader, effectively degrades BRD4 in both HER2 positive and negative breast cancer cell lines.

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