General Information of the Compound
| Compound ID |
CP0891126
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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)-2,32-bis(4-aminobutyl)-26-benzyl-11,23-di-sec-butyl-8-(4-((4S)-4-carboxy-4-((E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-5-enamido)butanamido)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 |
C180H260N38O61
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| Molecular Weight |
3932.265
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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](CCCCNC(=O)CC[C@H](NC(=O)CCC(C)/C=C/c1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
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| InChI |
InChI=1S/C180H260N38O61/c1-19-90(10)145(173(268)202-110(155(250)189-82-133(228)196-119(178(273)274)38-27-30-68-182)37-28-31-69-186-130(225)59-50-120(179(275)276)195-131(226)58-40-89(9)39-49-106-150(246)143-107(84-279-180(143)277)92(12)151(106)278-18)215-168(263)122(71-87(5)6)206-166(261)126(75-101-79-187-109-35-25-24-34-105(101)109)209-163(258)117(56-65-140(240)241)203-174(269)146(91(11)20-2)216-169(264)124(72-98-32-22-21-23-33-98)208-161(256)116(55-64-139(238)239)199-158(253)111(36-26-29-67-181)197-153(248)94(14)192-152(247)93(13)193-157(252)113(52-61-136(232)233)198-159(254)114(53-62-137(234)235)200-160(255)115(54-63-138(236)237)201-164(259)121(70-86(3)4)205-165(260)123(73-99-41-45-103(222)46-42-99)207-162(257)118(57-66-141(242)243)204-176(271)149(97(17)221)218-172(267)144(88(7)8)214-171(266)128(78-142(244)245)210-167(262)127(77-129(184)224)212-177(272)148(96(16)220)217-170(265)125(74-100-43-47-104(223)48-44-100)211-175(270)147(95(15)219)213-134(229)83-190-156(251)112(51-60-135(230)231)194-132(227)81-188-154(249)108(183)76-102-80-185-85-191-102/h21-25,32-35,39,41-49,79-80,85-91,93-97,108,110-128,144-149,187,219-223,246H,19-20,26-31,36-38,40,50-78,81-84,181-183H2,1-18H3,(H2,184,224)(H,185,191)(H,186,225)(H,188,249)(H,189,250)(H,190,251)(H,192,247)(H,193,252)(H,194,227)(H,195,226)(H,196,228)(H,197,248)(H,198,254)(H,199,253)(H,200,255)(H,201,259)(H,202,268)(H,203,269)(H,204,271)(H,205,260)(H,206,261)(H,207,257)(H,208,256)(H,209,258)(H,210,262)(H,211,270)(H,212,272)(H,213,229)(H,214,266)(H,215,263)(H,216,264)(H,217,265)(H,218,267)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,273,274)(H,275,276)/b49-39+/t89?,90-,91-,93-,94-,95+,96+,97+,108-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,144-,145-,146-,147-,148-,149-/m0/s1
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| InChIKey |
ZSSZLZSPKLIBJV-HEDYSWBHSA-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