MC-Sq-Cit-PAB-Gefitinib | CAS 1941168-63-3 | AnyMole

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HIT212667987

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HIT212667987

HIT ID:HIT212667987
Cas No:1941168-63-3
常用名:MC-Sq-Cit-PAB-Gefitinib
IUPAC:1-({4-[(2S)-5-(carbamoylamino)-2-[(1-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}cyclobutyl)formamido]pentanamido]phenyl}methyl)-4-[(3-chloro-4-fluorophenyl)amino]-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-1-ium
IUPAC:1-({4-[(2S)-5-(carbamoylamino)-2-[(1-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}cyclobutyl)formamido]pentanamido]phenyl}methyl)-4-[(3-chloro-4-fluorophenyl)amino]-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-1-ium
InChI key:REJVAWZXGMNZAU-KDXMTYKHSA-O

分子式:C50H61ClFN10O9
分子量:1000.55
氢键供体数 (HBD):6
氢键受体数 (HBA):12
LogP:-0.8799393
SMILES:COc1cc2[n+](Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(CCC4)C(=O)NCCCCCN4C(=O)C=CC4=O)cc3)cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 |c:41|
SMILES:COc1cc2[n+](Cc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(CCC4)C(=O)NCCCCCN4C(=O)C=CC4=O)cc3)cnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 |c:41|

MC-Sq-Cit-PAB-Gefitinib is a potent antitumor drug-linker conjugate for Antibody-Drug Conjugates (ADC), utilizing Gefitinib—an EGFR tyrosine kinase inhibitor—connected through the MC-Sq-Cit-PAB ADC linker.

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