Name: MC-Val-Cit-PAB-duocarmycin chloride
Rating: 5 (10 reviews)

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HIT ID:HIT212667995
Cas No:2055896-98-3
常用名:MC-Val-Cit-PAB-duocarmycin chloride
常用名:MC-Val-Cit-PAB-duocarmycin chloride
别名:MC-Val-Cit-PAB-duocarmycin
IUPAC:({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)[2-({2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-5-yl}oxy)ethyl]dimethylazanium
IUPAC:({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)[2-({2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-5-yl}oxy)ethyl]dimethylazanium
InChI key:XPOJSPASJJBTCF-MUYWJSLASA-O

分子式:C54H65ClN9O9
分子量:1019.62
氢键供体数 (HBD):7
氢键受体数 (HBA):9
LogP:0.08622504
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+](C)(C)CCOc2ccc3[nH]c(cc3c2)C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)cc1 |c:15|
SMILES:CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+](C)(C)CCOc2ccc3[nH]c(cc3c2)C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)cc1 |c:15|

MC-Val-Cit-PAB-duocarmycin is an antibody-drug conjugate (ADC) linker that combines duocarmycin, a potent DNA minor groove-binding alkylating agent, with an antitumor drug through the MC-Val-Cit-PAB linker, exhibiting significant antitumor activity.

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