VA-PAB-DMEA-PNU159682 - CAS 2414872-62-9 Catalog number: BADC-01426

Description

VA-PAB-DMEA-PNU159682 is a sortase-reactive drug-linker conjugate used in the synthesis of antibody-drug conjugates (ADCs).

Synonyms

4-((S)-2-((S)-2-amino-3-methylbutanamido)propanamido)benzyl (2-oxo-2-((2S,4S)-2,5,12-trihydroxy-7-methoxy-4-(((1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl)oxy)-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl)ethyl) ethane-1,2-diylbis(methylcarbamate); L-Alaninamide, L-valyl-N-[4-[11-[(2S,4S)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-4-[[(1S,3R,4aS,9S,9aR,10aS)-octahydro-9-methoxy-1-methyl-1H-pyrano[4',3':4,5]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy]-6,11-dioxo-2-naphthacenyl]-4,7-dimethyl-3,8,11-trioxo-2,9-dioxa-4,7-diazaundec-1-yl]phenyl]-; L-Valyl-N-(4-{4,7-dimethyl-3,8,11-trioxo-11-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-{[(1S,3R,4aS,9S,9aR,10aS)-9-methoxy-1-methyloctahydro-1H-pyrano[4',3':4,5][1,3]oxazolo[2,3-c][1,4]oxazin-3-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydro-2-tetracenyl]-2,9-dioxa-4,7-diazaundec-1-yl}phenyl)-L-alaninamide

IUPAC Name

[2-oxo-2-[(2S,4S)-2,5,12-trihydroxy-7-methoxy-4-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethyl] N-[2-[[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

Canonical SMILES

CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)COC(=O)N(C)CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)N)O)N8CCOC(C8O2)OC

InChI

InChI=1S/C53H66N6O18/c1-25(2)41(54)48(66)55-26(3)47(65)56-29-14-12-28(13-15-29)23-73-51(67)57(5)16-17-58(6)52(68)74-24-35(60)53(69)21-31-38(45(64)40-39(43(31)62)42(61)30-10-9-11-33(70-7)37(30)44(40)63)34(22-53)76-36-20-32-46(27(4)75-36)77-49-50(71-8)72-19-18-59(32)49/h9-15,25-27,32,34,36,41,46,49-50,62,64,69H,16-24,54H2,1-8H3,(H,55,66)(H,56,65)/t26-,27-,32-,34-,36-,41-,46+,49+,50-,53-/m0/s1

InChIKey

HOZDEOOIJBMFDN-IUQPRXLRSA-N

Density

1.46±0.1 g/cm3

Boiling Point

1156.1±65.0°C at 760 mmHg