Mal-Phe-C4-VC-PAB-DMEA-PNU-159682 - CAS 2259318-54-0 Catalog number: BADC-00867

Description

Mal-Phe-C4-VC-PAB-DMEA-PNU-159682, a drug-linker conjugate for ADC, consists the ADC linker Mal-Phe-C4-VC-PAB and a potent ADC cytotoxin DMEA-PNU-159682. DMEA-PNU-159682 includes metabolites of nemorubicin (MMDX) from liver microsomes and ADC cytotoxin PNU-159682.

Synonyms

MPB-VC-PAB-DMEA-PNU159682; 4-((S)-2-((S)-2-(4-(4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl)butanamido)-3-methylbutanamido)-5-ureidopentanamido)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); N-{4-[4-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)phenyl]butanoyl}-L-valyl-N5-carbamoyl-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-ornithinamide

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-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoylamino]-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)CCCC8=CC=C(C=C8)N9C(=O)C=CC9=O)O)N1CCOC(C1O2)OC

InChI

InChI=1S/C70H83N9O22/c1-36(2)57(75-49(81)15-8-11-38-18-22-41(23-19-38)79-50(82)24-25-51(79)83)64(89)74-44(13-10-26-72-67(71)90)63(88)73-40-20-16-39(17-21-40)34-97-68(91)76(4)27-28-77(5)69(92)98-35-48(80)70(93)32-43-54(61(87)56-55(59(43)85)58(84)42-12-9-14-46(94-6)53(42)60(56)86)47(33-70)100-52-31-45-62(37(3)99-52)101-65-66(95-7)96-30-29-78(45)65/h9,12,14,16-25,36-37,44-45,47,52,57,62,65-66,85,87,93H,8,10-11,13,15,26-35H2,1-7H3,(H,73,88)(H,74,89)(H,75,81)(H3,71,72,90)/t37-,44-,45-,47-,52-,57-,62+,65+,66-,70-/m0/s1

InChIKey

MQEXMWGXCVPEOU-KYJWDNHDSA-N

Density

1.48±0.1 g/cm3

Solubility

Soluble in DMSO (10 mm)

Appearance

Solid

Shelf Life

0-4°C for short term (days to weeks), or -20°C for long term (months).

Shipping

Room temperature

Storage

Store at -5°C,keep in dry and avoid sunlight.

Form

Solid