General Information of the Compound
| Compound ID |
CP0952904
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,24R)-11-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-23-carbamoyl-24-hydroxy-14-isobutyl-5-isopropyl-17-(2-(methylthio)ethyl)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-6-(3-amino-3-oxopropyl)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-39-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-3-phenylpropanamido)butanamido)propanamido)-27,36-bis(4-hydroxybenzyl)-18,33-bis(hydroxymethyl)-24-isobutyl-9-methyl-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazadotetracontane-1,42-dioic acid
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| Formula |
C134H197N35O41S
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| Molecular Weight |
2986.321
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C134H197N35O41S/c1-65(2)51-87(118(196)153-86(46-50-211-10)117(195)161-93(58-102(138)180)126(204)168-107(69(8)173)109(139)187)156-122(200)92(57-75-61-146-79-28-18-17-27-78(75)79)160-115(193)84(41-44-101(137)179)154-131(209)106(67(5)6)167-125(203)91(53-71-23-13-11-14-24-71)159-123(201)94(59-104(183)184)162-114(192)83(40-43-100(136)178)148-110(188)68(7)147-111(189)81(30-21-48-144-133(140)141)149-112(190)82(31-22-49-145-134(142)143)151-128(206)97(63-171)165-124(202)95(60-105(185)186)163-119(197)88(52-66(3)4)155-120(198)89(54-73-32-36-76(175)37-33-73)157-113(191)80(29-19-20-47-135)150-127(205)96(62-170)164-121(199)90(55-74-34-38-77(176)39-35-74)158-116(194)85(42-45-103(181)182)152-129(207)98(64-172)166-132(210)108(70(9)174)169-130(208)99(177)56-72-25-15-12-16-26-72/h11-18,23-28,32-39,61,65-70,80-99,106-108,146,170-177H,19-22,29-31,40-60,62-64,135H2,1-10H3,(H2,136,178)(H2,137,179)(H2,138,180)(H2,139,187)(H,147,189)(H,148,188)(H,149,190)(H,150,205)(H,151,206)(H,152,207)(H,153,196)(H,154,209)(H,155,198)(H,156,200)(H,157,191)(H,158,194)(H,159,201)(H,160,193)(H,161,195)(H,162,192)(H,163,197)(H,164,199)(H,165,202)(H,166,210)(H,167,203)(H,168,204)(H,169,208)(H,181,182)(H,183,184)(H,185,186)(H4,140,141,144)(H4,142,143,145)/t68-,69+,70+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-/m0/s1
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| InChIKey |
FYSYNCVDZVIZDU-XUFMKALWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound