HIT ID: HIT219201129
Cas No: 3053413-58-1
分子式: C74H85BrF2N9O14PS
分子量: 1505.48
常用名: DU-14 (PTP1B/TC-PTP PROTAC)
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: ({4-[(2S)-2-{[(1S)-5-[(3-bromo-4-methylphenyl)formamido]-1-({[3-({[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}methyl)phenyl]methyl}carbamoyl)pentyl]carbamoyl}-2-[(2S)-2-[2-(4-hydroxy-3-methoxyphenyl)acetamido]-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid
IUPAC: ({4-[(2S)-2-{[(1S)-5-[(3-bromo-4-methylphenyl)formamido]-1-({[3-({[(2S)-1-[(2S,4R)-4-hydroxy-2-{[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl}pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}methyl)phenyl]methyl}carbamoyl)pentyl]carbamoyl}-2-[(2S)-2-[2-(4-hydroxy-3-methoxyphenyl)acetamido]-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid
SMILES: COc1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCCCNC(=O)c2ccc(C)c(Br)c2)C(=O)NCc2cccc(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(cc3)-c3scnc3C)C(C)(C)C)c2)ccc1O
SMILES: COc1cc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(O)(O)=O)C(=O)N[C@@H](CCCCNC(=O)c2ccc(C)c(Br)c2)C(=O)NCc2cccc(CC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(cc3)-c3scnc3C)C(C)(C)C)c2)ccc1O
InChI key: QZUOSZAORFBNEN-XMZKEKGRSA-N
