General Information of the Compound
| Compound ID |
CP0911945
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| Compound Name |
(2S,5S,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,83S,86S,92S)-26-((1H-indol-3-yl)methyl)-53-(2-amino-2-oxoethyl)-92-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-17-(3-amino-3-oxopropyl)-11,50-bis(4-aminobutyl)-35,83-dibenzyl-8,20,32,62-tetra-sec-butyl-29,56-bis(2-carboxyethyl)-38,74-bis(carboxymethyl)-41-(3-guanidinopropyl)-5,14,65,80,86-pentakis((R)-1-hydroxyethyl)-68,77-bis(hydroxymethyl)-23,59,71-triisobutyl-44,47-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91-triacontaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,87,90-triacontaazatetranonacontane-1,2,94-tricarboxylic acid
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| Structure |
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| Formula |
C167H261N43O55
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| Molecular Weight |
3751.171
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)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@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C167H261N43O55/c1-22-80(11)127(157(255)188-102(48-52-117(171)218)145(243)207-132(87(18)214)162(260)187-99(46-35-37-57-169)144(242)203-130(83(14)25-4)160(258)210-134(89(20)216)163(261)199-114(166(264)265)69-126(232)233)204-152(250)107(61-79(9)10)191-148(246)110(64-93-70-177-97-44-33-32-43-95(93)97)193-143(241)104(51-55-123(226)227)189-158(256)128(81(12)23-2)205-153(251)108(62-91-39-28-26-29-40-91)192-151(249)112(67-124(228)229)195-141(239)100(47-38-58-176-167(173)174)184-137(235)85(16)181-136(234)84(15)182-140(238)98(45-34-36-56-168)185-149(247)111(66-118(172)219)194-142(240)103(50-54-122(224)225)186-146(244)106(60-78(7)8)197-159(257)129(82(13)24-3)206-165(263)135(90(21)217)209-156(254)116(75-212)200-147(245)105(59-77(5)6)190-150(248)113(68-125(230)231)196-155(253)115(74-211)201-164(262)133(88(19)215)208-154(252)109(63-92-41-30-27-31-42-92)198-161(259)131(86(17)213)202-120(221)73-179-139(237)101(49-53-121(222)223)183-119(220)72-178-138(236)96(170)65-94-71-175-76-180-94/h26-33,39-44,70-71,76-90,96,98-116,127-135,177,211-217H,22-25,34-38,45-69,72-75,168-170H2,1-21H3,(H2,171,218)(H2,172,219)(H,175,180)(H,178,236)(H,179,237)(H,181,234)(H,182,238)(H,183,220)(H,184,235)(H,185,247)(H,186,244)(H,187,260)(H,188,255)(H,189,256)(H,190,248)(H,191,246)(H,192,249)(H,193,241)(H,194,240)(H,195,239)(H,196,253)(H,197,257)(H,198,259)(H,199,261)(H,200,245)(H,201,262)(H,202,221)(H,203,242)(H,204,250)(H,205,251)(H,206,263)(H,207,243)(H,208,252)(H,209,254)(H,210,258)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,264,265)(H4,173,174,176)/t80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90+,96-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1
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| InChIKey |
CQZGHJAKTKJIRM-MHODCUKISA-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