General Information of the Compound
| Compound ID |
CP0966239
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| Compound Name |
(5R,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S)-41-((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)-38-(3-amino-3-oxopropyl)-5-((S)-2-((2S,3R)-2-((S)-2-amino-3-phenylpropanamido)-3-hydroxybutanamido)-3-hydroxypropanamido)-14-(4-aminobutyl)-23-(carboxymethyl)-29,32-bis(3-guanidinopropyl)-8,17-bis(4-hydroxybenzyl)-11,26-bis(hydroxymethyl)-20-isobutyl-35-methyl-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-3-thia-7,10,13,16,19,22,25,28,31,34,37,40-dodecaazatritetracontane-1,43-dioic acid
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| Formula |
C134H198N36O40S2
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| Molecular Weight |
3017.404
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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](CSCC(=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/C134H198N36O40S2/c1-65(2)49-87(118(196)153-86(44-48-211-10)117(195)161-93(56-102(139)180)126(204)169-107(69(8)174)109(140)187)156-122(200)92(55-75-59-147-80-28-18-17-27-78(75)80)160-116(194)85(41-43-101(138)179)154-131(209)106(67(5)6)168-125(203)91(52-72-25-15-12-16-26-72)158-123(201)94(57-103(181)182)162-115(193)84(40-42-100(137)178)149-110(188)68(7)148-112(190)82(30-21-46-145-133(141)142)150-113(191)83(31-22-47-146-134(143)144)152-128(206)97(61-172)165-124(202)95(58-104(183)184)163-119(197)88(50-66(3)4)155-120(198)89(53-73-32-36-76(176)37-33-73)157-114(192)81(29-19-20-45-135)151-127(205)96(60-171)164-121(199)90(54-74-34-38-77(177)39-35-74)159-130(208)99(63-212-64-105(185)186)167-129(207)98(62-173)166-132(210)108(70(9)175)170-111(189)79(136)51-71-23-13-11-14-24-71/h11-18,23-28,32-39,59,65-70,79,81-99,106-108,147,171-177H,19-22,29-31,40-58,60-64,135-136H2,1-10H3,(H2,137,178)(H2,138,179)(H2,139,180)(H2,140,187)(H,148,190)(H,149,188)(H,150,191)(H,151,205)(H,152,206)(H,153,196)(H,154,209)(H,155,198)(H,156,200)(H,157,192)(H,158,201)(H,159,208)(H,160,194)(H,161,195)(H,162,193)(H,163,197)(H,164,199)(H,165,202)(H,166,210)(H,167,207)(H,168,203)(H,169,204)(H,170,189)(H,181,182)(H,183,184)(H,185,186)(H4,141,142,145)(H4,143,144,146)/t68-,69+,70+,79-,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 |
SGVGLGKCUCRMDZ-WJXOWKRISA-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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| ChEMBL ID | |||||||||||||||||||
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