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

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HIT ID:HIT212667999
Cas No:2055900-34-8
常用名:MC-Val-Cit-PAB-rifabutin
IUPAC:(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-1'-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaen-1'-ium
IUPAC:(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-1'-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23,32-trioxo-8,33-dioxa-24,27,29-triazaspiro[pentacyclo[23.6.1.1^{4,7}.0^{5,31}.0^{26,30}]tritriacontane-28,4'-piperidin]-1(31),2,4,9,19,21,25,29-octaen-1'-ium
InChI key:WBLRGFPDBLJWGU-XPEYXCCHSA-O

分子式:C74H101N10O17
分子量:1402.674
氢键供体数 (HBD):10
氢键受体数 (HBA):18
LogP:1.1491852
SMILES:CO[C@H]1\C=C/O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CC[N+](CC(C)C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN7C(=O)C=CC7=O)C(C)C)cc6)CC5)NC4=C(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C |c:3,56,78,80,t:15,72|
SMILES:CO[C@H]1\C=C/O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CC[N+](CC(C)C)(Cc6ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN7C(=O)C=CC7=O)C(C)C)cc6)CC5)NC4=C(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C |c:3,56,78,80,t:15,72|

MC-Val-Cit-PAB-rifabutin is a drug-linker conjugate designed for antibody-drug conjugates (ADC), featuring the potent antitumor agent rifabutin (a DNA-dependent RNA polymerase inhibitor) connected through the MC-Val-Cit-PAB ADC linker. This configuration endows it with significant antitumor activity.

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