DC1SMe | CAS 501666-85-9 | AnyMole

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HIT212667017

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HIT212667017

HIT ID:HIT212667017
Cas No:501666-85-9
常用名:DC1SMe
IUPAC:N-{2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-5-yl}-5-[3-(methyldisulfanyl)propanamido]-1H-indole-2-carboxamide
IUPAC:N-{2-[(1S)-1-(chloromethyl)-5-hydroxy-1H,2H,3H-benzo[e]indole-3-carbonyl]-1H-indol-5-yl}-5-[3-(methyldisulfanyl)propanamido]-1H-indole-2-carboxamide
InChI key:TVEHPTDUSKNJAT-OAQYLSRUSA-N

分子式:C35H30ClN5O4S2
分子量:684.23
氢键供体数 (HBD):5
氢键受体数 (HBA):4
LogP:5.609334
SMILES:CSSCCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc1ccc2[nH]c(cc2c1)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
SMILES:CSSCCC(=O)Nc1ccc2[nH]c(cc2c1)C(=O)Nc1ccc2[nH]c(cc2c1)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21

DC1 is an ADC cytotoxin, similar to the small groove-binding DNA alkylating agent CC-1065. DC1 can be used to synthesize antibody-drug conjugates targeted to the treatment of cancer. DC1Sme is a DC1 derivative with IC50 values of Ramos, Namalwa, HL60 / s and COLO 205 cancer cells of 22pm, 10pm, 32pm and 250pm, respectively.

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