MC-Sq-Cit-PAB-Dolastatin10 | CAS 1941168-65-5

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HIT ID:HIT212667986
Cas No:1941168-65-5
常用名:MC-Sq-Cit-PAB-Dolastatin10
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)[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]dimethylazanium
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)[(1S)-1-{[(1S)-1-{[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-2-{[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}ethyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]dimethylazanium
InChI key:QRUVDEDARGSTNP-OGGKWGLUSA-O

分子式:C70H105N12O12S
分子量:1338.74
氢键供体数 (HBD):7
氢键受体数 (HBA):13
LogP:1.0663329
SMILES:CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(CCC2)C(=O)NCCCCCN2C(=O)C=CC2=O)cc1)C(C)C |c:90|
SMILES:CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C2(CCC2)C(=O)NCCCCCN2C(=O)C=CC2=O)cc1)C(C)C |c:90|

MC-Sq-Cit-PAB-Dolastatin10 is a potent antitumor drug-linker conjugate for Antibody-Drug Conjugates (ADC), utilizing Dolastatin10 (a tubulin polymerization inhibitor) connected through the MC-Sq-Cit-PAB ADC linker.

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