MC-VC-PAB-DMEA-PNU159682 - CAS 1178887-17-6 Catalog number: BADC-01417

Description

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

Synonyms

L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-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]-; N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-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-ornithinamide; MC-vc-PAB-PNU-159682; MC-val-cit-PAB-PNU-159682

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)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]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(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)O)N9CCOC(C9O2)OC

InChI

InChI=1S/C66H83N9O22/c1-34(2)53(71-45(77)16-9-8-10-24-75-46(78)21-22-47(75)79)60(85)70-40(14-12-23-68-63(67)86)59(84)69-37-19-17-36(18-20-37)32-93-64(87)72(4)25-26-73(5)65(88)94-33-44(76)66(89)30-39-50(57(83)52-51(55(39)81)54(80)38-13-11-15-42(90-6)49(38)56(52)82)43(31-66)96-48-29-41-58(35(3)95-48)97-61-62(91-7)92-28-27-74(41)61/h11,13,15,17-22,34-35,40-41,43,48,53,58,61-62,81,83,89H,8-10,12,14,16,23-33H2,1-7H3,(H,69,84)(H,70,85)(H,71,77)(H3,67,68,86)/t35-,40-,41-,43-,48-,53-,58+,61+,62-,66-/m0/s1

InChIKey

OQQPNXLDOPUUFF-HNTVWVLESA-N

Density

1.46±0.1 g/cm3

Appearance

Solid Powder

Purity

≥95%

Storage

Store at 2-8°C for short term (days to weeks) or -20°C for long term (months to years)