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MAC glucuronide phenol-linked SN-38

CAT: 0013-GTR19225104-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19225104-01Size:100 mg
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Description
This compound, a pH-sensitive prodrug linker conjugate of SN-38, acts as a DNA topoisomerase I inhibitor. It demonstrates cytotoxic activity in vitro, with IC50 values of 113 ng/mL in L540cy cells and 67 ng/mL in Ramos cells. Its design is relevant for developing antibody-drug conjugates (ADCs) in oncology research.
CAS Number
2246380-69-6
Field of Research
Pharmacology & Drug Discovery
Smiles
CCc1c2Cn3c (cc4c (COC (=O) [C@]4 (O) CC) c3=O) -c2nc2ccc (OCN (CCS (C) (=O) =O) C (=O) OCc3ccc (O[C@@H]4O[C@@H] ([C@@H] (O) [C@H] (O) [C@H]4O) C (O) =O) c (NC (=O) CN (C) C (=O) CCN4C (=O) C=CC4=O) c3) cc12
Molecular Formula
C50H54N6O20S
Molecular Weight
1091.06
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

MAC glucuronide phenol-linked SN-38
CAS Number2246380-69-6
PubChem CID139035092
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxymethyl-(2-methylsulfonylethyl)carbamoyl]oxymethyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoyl-methylamino]acetyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC50H54N6O20S
Molecular Weight1091.1
XLogP-1.4
Topological Polar Surface Area364
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Heavy Atom Count77
Formal Charge0
Complexity2540
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OCN(CCS(=O)(=O)C)C(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)NC(=O)CN(C)C(=O)CCN8C(=O)C=CC8=O
InChI
InChI=1S/C50H54N6O20S/c1-5-27-28-18-26(8-9-32(28)52-40-29(27)20-56-34(40)19-31-30(45(56)64)23-72-48(67)50(31,69)6-2)74-24-54(15-16-77(4,70)71)49(68)73-22-25-7-10-35(75-47-43(63)41(61)42(62)44(76-47)46(65)66)33(17-25)51-36(57)21-53(3)37(58)13-14-55-38(59)11-12-39(55)60/h7-12,17-19,41-44,47,61-63,69H,5-6,13-16,20-24H2,1-4H3,(H,51,57)(H,65,66)/t41-,42-,43+,44-,47+,50-/m0/s1
InChIKey
IKQSTTAUHYHYCV-GVAVQZEZSA-N
Chemical Structure
2D Structure
2D structure of MAC glucuronide phenol-linked SN-38
CAS: 2246380-69-6
CID: 139035092
Formula: C50H54N6O20S
MW: 1091.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1091.1
XLogP3-1.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count21
Rotatable Bond Count20
Exact Mass1090.31135931
Monoisotopic Mass1090.31135931
Topological Polar Surface Area364 Ų
Heavy Atom Count77
Formal Charge0
Complexity2540
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5771397MAC glucuronide phenol-linked SN-38
A18403-5MAC glucuronide phenol-linked SN-38 5mg
A18403-1MAC glucuronide phenol-linked SN-38 1mg
A18403-10MAC glucuronide phenol-linked SN-38 10mg
T18722-01MAC glucuronide α-hydroxy lactone-linked SN-38
MBS5771582MAC glucuronide alpha-hydroxy lactone-linked SN-38
A18407-5MAC glucuronide α -hydroxy lactone-linked SN-38 5mg
A18407-1MAC glucuronide α -hydroxy lactone-linked SN-38 1mg
A18407-25MAC glucuronide α -hydroxy lactone-linked SN-38 25mg
A18407-10MAC glucuronide α -hydroxy lactone-linked SN-38 10mg

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