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DTS-108

CAT: 0931-T203287-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T203287-01Size:10 mg
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CAS Number
951792-83-9
Target
Topoisomerase
Related Pathways
DNA Damage/DNA Repair
Bioactivity
DTS-108 is a prodrug of SN38 (a topoisomerase I inhibitor) . It is a conjugate formed by linking SN38 to a human oligopeptide through an esterase-sensitive crosslinker. DTS-108 exhibits anticancer activity against colorectal cancer, lung cancer, and breast cancer.
Smiles
C(C)C1=C2C(C=3N(C2)C(=O)C4=C(C3)[C@](CC)(O)C(=O)OC4)=NC=5C1=CC(OC(=O)[C@@H]6CC[C@@H](CNC(=O)[C@@H]7CC[C@@H](CN8C(=O)C(SC[C@@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC9=CN=CN9)C(N[C@H](C(N[C@H](C(=O)N%10[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(C)C)C(O)=O)=O)CC(O)=O)=O)CCSC)=O)CCCNC(=N)N)=O)[C@@H](C)O)=O)C(C)C)=O)CCCNC(=N)N)=O)CCC%10)CCCNC(=N)N)=O)C(C)C)=O)=O)CCCNC(=N)N)=O)CC(C)C)=O)CCCCN)=O)CC(C)C)=O)=O)CCCNC(=N)N)=O)CCCCN)=O)[C@H](C)C)=O)N)CC8=O)CC7)CC6)=CC5
Molecular Formula
C145H233N43O33S2
Molecular Weight
3170.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 176419364
CAS Number951792-83-9
PubChem CID176419364
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[1-[[4-[[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]oxycarbonyl]cyclohexyl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
Molecular FormulaC145H233N43O33S2
Molecular Weight3170.8
XLogP-6.5
Topological Polar Surface Area1280
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count45
Rotatable Bond Count100
Heavy Atom Count223
Formal Charge0
Complexity7550
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)C6CCC(CC6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC9=CN=CN9)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)N
InChI
InChI=1S/C145H233N43O33S2/c1-17-85-86-60-84(45-46-91(86)169-115-87(85)68-187-105(115)61-89-88(134(187)212)69-220-139(218)145(89,219)18-2)221-138(217)82-43-37-79(38-44-82)64-165-116(194)81-41-39-80(40-42-81)67-188-108(191)63-106(136(188)214)223-70-90(148)117(195)181-110(74(7)8)130(208)175-94(30-20-22-49-147)119(197)170-92(31-23-50-160-140(149)150)118(196)166-66-107(190)168-100(57-72(3)4)125(203)171-93(29-19-21-48-146)121(199)178-101(58-73(5)6)126(204)172-95(32-24-51-161-141(151)152)122(200)179-102(59-83-65-159-71-167-83)127(205)183-111(75(9)10)131(209)177-99(35-27-54-164-144(157)158)135(213)186-55-28-36-104(186)129(207)174-97(34-26-53-163-143(155)156)124(202)182-112(76(11)12)132(210)185-114(78(15)189)133(211)176-96(33-25-52-162-142(153)154)120(198)173-98(47-56-222-16)123(201)180-103(62-109(192)193)128(206)184-113(77(13)14)137(215)216/h45-46,60-61,65,71-82,90,92-104,106,110-114,189,219H,17-44,47-59,62-64,66-70,146-148H2,1-16H3,(H,159,167)(H,165,194)(H,166,196)(H,168,190)(H,170,197)(H,171,203)(H,172,204)(H,173,198)(H,174,207)(H,175,208)(H,176,211)(H,177,209)(H,178,199)(H,179,200)(H,180,201)(H,181,195)(H,182,202)(H,183,205)(H,184,206)(H,185,210)(H,192,193)(H,215,216)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)(H4,157,158,164)/t78-,79?,80?,81?,82?,90+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,106?,110+,111+,112+,113+,114+,145+/m1/s1
InChIKey
FWGGCDGFVSQQOB-LMKVGCSMSA-N
Chemical Structure
2D Structure
2D structure of CID 176419364
CAS: 951792-83-9
CID: 176419364
Formula: C145H233N43O33S2
MW: 3170.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3170.8
XLogP3-6.5
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count45
Rotatable Bond Count100
Exact Mass3169.7350942
Monoisotopic Mass3168.7317394
Topological Polar Surface Area1280 Ų
Heavy Atom Count223
Formal Charge0
Complexity7550
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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