Name: AcLysValCit-PABC-DMAE-SW-163D
Rating: 5 (10 reviews)

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HIT ID:HIT214314847
Cas No:2411007-69-5
常用名:AcLysValCit-PABC-DMAE-SW-163D
IUPAC:2-{[(1S,1'R,2S,3''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-8'-(3-hydroxyquinoline-2-amido)-2,3',3'',11',13',16',24',26'-octamethyl-27'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,4'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-17',1''-cyclopropan]-21'-yl]carbamoyl}quinolin-3-yl N-(2-{[({4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-acetamidohexanamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methoxy)carbonyl](methyl)amino}ethyl)-N-methylcarbamate
IUPAC:2-{[(1S,1'R,2S,3''S,8'R,11'S,14'R,17'S,21'R,24'S,27'R)-8'-(3-hydroxyquinoline-2-amido)-2,3',3'',11',13',16',24',26'-octamethyl-27'-(methylsulfanyl)-2',5',9',12',15',18',22',25'-octaoxodispiro[cyclopropane-1,4'-[6,19]dioxa-[28]thia-[3,10,13,16,23,26]hexaazabicyclo[12.12.3]nonacosane-17',1''-cyclopropan]-21'-yl]carbamoyl}quinolin-3-yl N-(2-{[({4-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-acetamidohexanamido]-3-methylbutanamido]-5-(carbamoylamino)pentanamido]phenyl}methoxy)carbonyl](methyl)amino}ethyl)-N-methylcarbamate
InChI key:VQIBTARTHBHUSL-LXZQIUEZSA-N

分子式:C85H113N19O22S2
分子量:1817.07
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)cc1)NC(=O)c1nc2ccccc2cc1O
SMILES:CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1OC(=O)N(C)CCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)cc1)NC(=O)c1nc2ccccc2cc1O

AcLysValCit-PABC-DMAE-SW-163D is a drug-linker conjugate for antibody-drug conjugates (ADCs), featuring a natural bis-intercalator, SW-163D, attached through an AcLysValCitPABC-DMAE linker[1].

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