Name: MC-Val-Cit-PAB-dimethylDNA31
Rating: 5 (10 reviews)

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HIT ID:HIT212667994
Cas No:1639352-06-9
常用名:MC-Val-Cit-PAB-dimethylDNA31
IUPAC:1-[(7S,11R,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^{4,7}.0^{5,36}.0^{26,35}.0^{28,33}]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-30-yl]-N-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-N,N-dimethylpiperidin-4-aminium
IUPAC:1-[(7S,11R,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-13-(acetyloxy)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.1^{4,7}.0^{5,36}.0^{26,35}.0^{28,33}]octatriaconta-1(36),2,4,9,19,21,25,28,30,32,34-undecaen-30-yl]-N-({4-[(2S)-5-(carbamoylamino)-2-[(2S)-2-[6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido]-3-methylbutanamido]pentanamido]phenyl}methyl)-N,N-dimethylpiperidin-4-aminium
InChI key:ZPRVTBDKPIFAGV-OGRMWOQGSA-O

分子式:C78H101N10O19
分子量:1482.716
氢键供体数 (HBD):10
氢键受体数 (HBA):20
LogP:1.236509
SMILES:[H][C@]1(OC)\C=C/O[C@@]2(C)Oc3c(C2=O)c2c4nc5c(O)cc(cc5oc4c(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)N1CCC(CC1)[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1 |c:4,34,36,106|
SMILES:[H][C@]1(OC)\C=C/O[C@@]2(C)Oc3c(C2=O)c2c4nc5c(O)cc(cc5oc4c(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)N1CCC(CC1)[N+](C)(C)Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1 |c:4,34,36,106|

MC-Val-Cit-PAB-dimethylDNA31 is a drug-linker conjugate employed in antibody-drug conjugates (ADCs) that exhibits robust antitumor efficacy. This conjugate utilizes the ADC linker, MC-Val-Cit-PAB, to link to the potent antitumor agent dimethylDNA31. Notably, dimethylDNA31 also demonstrates significant bactericidal activity against both persister and stationary-phase Staphylococcus aureus.

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