General Information of the Compound
| Compound ID |
CP0953194
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39R)-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)-39-((S)-2-((2S,3R)-2-((S)-2-amino-3-phenylpropanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-30-(4-aminobutyl)-21-(carboxymethyl)-12,15-bis(3-guanidinopropyl)-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-41-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazatetratetracontane-1,44-dioic acid
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| Formula |
C135H200N36O40S2
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| Molecular Weight |
3031.431
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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](CSCCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)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/C135H200N36O40S2/c1-66(2)51-88(119(197)154-87(44-49-212-10)118(196)162-94(58-103(140)181)127(205)170-108(70(8)175)110(141)188)157-123(201)93(57-76-61-148-81-28-18-17-27-79(76)81)161-117(195)86(41-43-102(139)180)155-132(210)107(68(5)6)169-126(204)92(54-73-25-15-12-16-26-73)159-124(202)95(59-105(184)185)163-116(194)85(40-42-101(138)179)150-111(189)69(7)149-113(191)83(30-21-47-146-134(142)143)151-114(192)84(31-22-48-147-135(144)145)153-129(207)98(63-173)166-125(203)96(60-106(186)187)164-120(198)89(52-67(3)4)156-121(199)90(55-74-32-36-77(177)37-33-74)158-115(193)82(29-19-20-46-136)152-128(206)97(62-172)165-122(200)91(56-75-34-38-78(178)39-35-75)160-131(209)100(65-213-50-45-104(182)183)168-130(208)99(64-174)167-133(211)109(71(9)176)171-112(190)80(137)53-72-23-13-11-14-24-72/h11-18,23-28,32-39,61,66-71,80,82-100,107-109,148,172-178H,19-22,29-31,40-60,62-65,136-137H2,1-10H3,(H2,138,179)(H2,139,180)(H2,140,181)(H2,141,188)(H,149,191)(H,150,189)(H,151,192)(H,152,206)(H,153,207)(H,154,197)(H,155,210)(H,156,199)(H,157,201)(H,158,193)(H,159,202)(H,160,209)(H,161,195)(H,162,196)(H,163,194)(H,164,198)(H,165,200)(H,166,203)(H,167,211)(H,168,208)(H,169,204)(H,170,205)(H,171,190)(H,182,183)(H,184,185)(H,186,187)(H4,142,143,146)(H4,144,145,147)/t69-,70+,71+,80-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-/m0/s1
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| InChIKey |
YPQADVNIWPNLAV-VARMWWPZSA-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