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CL2E-SN38

CAT: 0931-T82710-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82710-01Size:5 mg
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CAS Number
1639139-65-3
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
CL2E-SN-38 is a structurally stable and highly releasable antibody-drug conjugate (ADC) incorporating SN-38, the active metabolite of Irinotecan and a potent Topoisomerase I inhibitor [1] from the camptothecins class.
Smiles
O=C1N2C(C=3C(C2)=C(CC)C=4C(N3)=CC=C(OC(N(CCN(C(OCC5=CC=C(NC([C@@H](NC([C@H](CC6=CC=CC=C6)NC(COCC(NCCOCCOCCOCCOCCOCCOCCOCCOCCN7C=C(CNC(=O)C8CCC(CN9C(=O)C=CC9=O)CC8)N=N7)=O)=O)=O)CCCCN)=O)C=C5)=O)C)C)=O)C4)=CC%10=C1COC(=O)[C@@]%10(CC)O
Molecular Formula
C87H116N14O24
Molecular Weight
1741.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CL2E-SN38
CAS Number1639139-65-3
PubChem CID171361207
IUPAC Name[(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] N-[2-[[4-[[(2S)-6-amino-2-[[(2S)-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
Molecular FormulaC87H116N14O24
Molecular Weight1741.9
XLogP0.2
Topological Polar Surface Area461
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count28
Rotatable Bond Count57
Heavy Atom Count125
Formal Charge0
Complexity3540
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N(C)CCN(C)C(=O)OCC6=CC=C(C=C6)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN8C=C(N=N8)CNC(=O)C9CCC(CC9)CN1C(=O)C=CC1=O
InChI
InChI=1S/C87H116N14O24/c1-5-66-67-49-65(23-24-71(67)93-79-68(66)54-100-74(79)50-70-69(83(100)109)56-123-84(110)87(70,113)6-2)125-86(112)98(4)30-29-97(3)85(111)124-55-61-17-21-63(22-18-61)91-81(107)72(14-10-11-27-88)94-82(108)73(48-59-12-8-7-9-13-59)92-76(103)58-122-57-75(102)89-28-32-114-34-36-116-38-40-118-42-44-120-46-47-121-45-43-119-41-39-117-37-35-115-33-31-99-53-64(95-96-99)51-90-80(106)62-19-15-60(16-20-62)52-101-77(104)25-26-78(101)105/h7-9,12-13,17-18,21-26,49-50,53,60,62,72-73,113H,5-6,10-11,14-16,19-20,27-48,51-52,54-58,88H2,1-4H3,(H,89,102)(H,90,106)(H,91,107)(H,92,103)(H,94,108)/t60?,62?,72-,73-,87-/m0/s1
InChIKey
DBJJGJOYBNMURS-RCFWRKKNSA-N
Chemical Structure
2D Structure
2D structure of CL2E-SN38
CAS: 1639139-65-3
CID: 171361207
Formula: C87H116N14O24
MW: 1741.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1741.9
XLogP30.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count28
Rotatable Bond Count57
Exact Mass1740.82869062
Monoisotopic Mass1740.82869062
Topological Polar Surface Area461 Ų
Heavy Atom Count125
Formal Charge0
Complexity3540
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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