General Information of the Compound
| Compound ID |
CP0965121
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| Compound Name |
(2S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,59S,62S,65S,68S,71S,74S,77S,80S,86S)-80-((1H-imidazol-5-yl)methyl)-17-((1H-indol-3-yl)methyl)-68-(2-amino-2-oxoethyl)-86-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-2,8,32-tris(4-aminobutyl)-26-benzyl-11,23-di-sec-butyl-20,29,41,44,47,56-hexakis(2-carboxyethyl)-65-(carboxymethyl)-53,74-bis(4-hydroxybenzyl)-59,71,77-tris((R)-1-hydroxyethyl)-14,50-diisobutyl-62-isopropyl-35,38-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85-octacosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84-octacosaazanonaoctacontane-1,89-dioic acid
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| Structure |
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| Formula |
C158H235N37O53
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| Molecular Weight |
3500.824
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
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| InChI |
InChI=1S/C158H235N37O53/c1-16-79(9)127(153(242)179-96(33-23-26-58-159)135(224)167-73-116(203)173-105(158(247)248)35-25-28-60-161)192-148(237)107(62-77(5)6)183-146(235)111(66-89-70-165-95-32-22-21-31-93(89)95)186-143(232)103(49-56-123(215)216)180-154(243)128(80(10)17-2)193-149(238)109(63-86-29-19-18-20-30-86)185-141(230)102(48-55-122(213)214)176-138(227)97(34-24-27-59-160)174-133(222)82(12)170-132(221)81(11)171-137(226)99(45-52-119(207)208)175-139(228)100(46-53-120(209)210)177-140(229)101(47-54-121(211)212)178-144(233)106(61-76(3)4)182-145(234)108(64-87-36-40-91(199)41-37-87)184-142(231)104(50-57-124(217)218)181-156(245)131(85(15)198)195-152(241)126(78(7)8)191-151(240)113(69-125(219)220)187-147(236)112(68-114(163)201)189-157(246)130(84(14)197)194-150(239)110(65-88-38-42-92(200)43-39-88)188-155(244)129(83(13)196)190-117(204)74-168-136(225)98(44-51-118(205)206)172-115(202)72-166-134(223)94(162)67-90-71-164-75-169-90/h18-22,29-32,36-43,70-71,75-85,94,96-113,126-131,165,196-200H,16-17,23-28,33-35,44-69,72-74,159-162H2,1-15H3,(H2,163,201)(H,164,169)(H,166,223)(H,167,224)(H,168,225)(H,170,221)(H,171,226)(H,172,202)(H,173,203)(H,174,222)(H,175,228)(H,176,227)(H,177,229)(H,178,233)(H,179,242)(H,180,243)(H,181,245)(H,182,234)(H,183,235)(H,184,231)(H,185,230)(H,186,232)(H,187,236)(H,188,244)(H,189,246)(H,190,204)(H,191,240)(H,192,237)(H,193,238)(H,194,239)(H,195,241)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,247,248)/t79-,80-,81-,82-,83+,84+,85+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
WYCYMKZLFUNJPS-LJLQTVJLSA-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