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LNK2-S

CAT: 0931-T201594-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201594-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2983134-61-6
Target
Drug-Linker Conjugates for ADC
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
LNK2-S is a conjugate of the toxin molecule Exatecan and a linker, utilized in the synthesis of ADC (Antibody-Drug Conjugate) molecules.
Smiles
N(C(O[C@H](CNC(CC[C@@H](C(N(CC(N(CC(N(CC(N(CC(N(CC(N(CC(N(CC(N(CC(N(CC(N(CC(N)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)C)=O)NC(COCCOCCNC(CCN1C(=O)C=CC1=O)=O)=O)=O)C2=CC(N(=O)=O)=C(O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=O)[C@@H]4C5=C6C(C=7N(C6)C(=O)C8=C(C7)[C@](CC)(O)C(=O)OC8)=NC=9C5=C(CC4)C(C)=C(F)C9
Molecular Formula
C87H112FN19O33
Molecular Weight
1970.93
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cilotecan
CAS Number2983134-61-6
PubChem CID176282581
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(1S)-2-[[(4S)-5-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-2-oxoethyl]-methylamino]-4-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-5-oxopentanoyl]amino]-1-[[(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]carbamoyloxy]ethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC87H112FN19O33
Molecular Weight1970.9
XLogP-8.1
Topological Polar Surface Area670
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count35
Rotatable Bond Count46
Heavy Atom Count140
Formal Charge0
Complexity4790
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)O[C@H](CNC(=O)CC[C@@H](C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N)NC(=O)COCCOCCNC(=O)CCN7C(=O)C=CC7=O)C8=CC(=C(C=C8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O)[N+](=O)[O-])O
InChI
InChI=1S/C87H112FN19O33/c1-13-87(132)50-29-56-76-48(32-106(56)81(126)49(50)43-137-85(87)130)75-52(16-15-47-45(2)51(88)30-54(93-76)74(47)75)94-86(131)139-58(46-14-18-57(55(28-46)107(133)134)138-84-79(125)77(123)78(124)80(140-84)83(128)129)31-91-60(109)19-17-53(92-62(111)44-136-27-26-135-25-23-90-61(110)22-24-105-63(112)20-21-64(105)113)82(127)104(12)42-73(122)103(11)41-72(121)102(10)40-71(120)101(9)39-70(119)100(8)38-69(118)99(7)37-68(117)98(6)36-67(116)97(5)35-66(115)96(4)34-65(114)95(3)33-59(89)108/h14,18,20-21,28-30,52-53,58,77-80,84,123-125,132H,13,15-17,19,22-27,31-44H2,1-12H3,(H2,89,108)(H,90,110)(H,91,109)(H,92,111)(H,94,131)(H,128,129)/t52-,53-,58+,77-,78-,79+,80-,84+,87-/m0/s1
InChIKey
CIJPHUWPZSNFNN-ZLMWYEHMSA-N
Chemical Structure
2D Structure
2D structure of Cilotecan
CAS: 2983134-61-6
CID: 176282581
Formula: C87H112FN19O33
MW: 1970.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1970.9
XLogP3-8.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count35
Rotatable Bond Count46
Exact Mass1969.7653953
Monoisotopic Mass1969.7653953
Topological Polar Surface Area670 Ų
Heavy Atom Count140
Formal Charge0
Complexity4790
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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