Deruxtecan - Moligand™,≥99% , CAS No.1599440-13-7

CAS: 1599440-13-7 Cat. No.: D646872 Molecular Weight: 1034.05

GRADE & PURITY Moligand™, ≥99%

Synonyms

SCHEMBL17003548 | HY-13631E | MS-31882 | UNII-5SEB972CO4 | N-(6-(2,5-DIHYDRO-2,5-DIOXO-1H-PYRROL-1-YL)-1-OXOHEXYL)GLYCYLGLYCYL-L-PHENYLALANYL-N-((2-(((1S,9S)-9-ETHYL-5-FLUORO-2,3,9,10,13,15-HEXAHYDRO-9-HYDROXY-4-METHYL-10,13-DIOXO-1H,12H-BENZO(DE)PYRANO(3

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Deruxtecan is an ADC drug-linker conjugate composed of an DX-8951 derivative (DXd) and a maleimide-GGFG peptide linker, used for synthesizing Trastuzumab deruxtecan (HY-138298A) and Patritumab deruxtecan (HY-P99813).

Specifications

Synonyms

SCHEMBL17003548 | HY-13631E | MS-31882 | UNII-5SEB972CO4 | N-(6-(2, 5-DIHYDRO-2, 5-DIOXO-1H-PYRROL-1-YL)-1-OXOHEXYL)GLYCYLGLYCYL-L-PHENYLALANYL-N-((2-(((1S, 9S)-9-ETHYL-5-FLUORO-2, 3, 9, 10, 13, 15-HEXAHYDRO-9-HYDROXY-4-METHYL-10, 13-DIOXO-1H, 12H-BENZO(DE)PYRANO(3

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Deruxtecan is an ADC drug-linker conjugate composed of an DX-8951 derivative (DXd) and a\nmaleimide-GGFG peptide linker, used for synthesizing DS-8201 and U3-1402.

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
• InChIKey: WXNSCLIZKHLNSG-MCZRLCSDSA-N
• INCHI: 1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1
• Isomeric SMILES: CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O
• Alternate CAS: 1599440-13-7
• Molecular Weight: 1034.05

Chemical and Physical Properties

• Solubility: DMSO : 35 mg/mL (33.85 mM; Need ultrasonic)
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 1034.099 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 22
• Exact Mass: 1033.4 Da
• Monoisotopic Mass: 1033.4 Da
• Topological Polar Surface Area: 301.000 Ų
• Heavy Atom Count: 75
• Formal Charge: 0
• Complexity: 2360.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1