General Information of the Compound
| Compound ID |
CP0893185
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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-((S)-4-carboxy-4-(12-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)dodecanamido)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 |
C192H283N39O62
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| Molecular Weight |
4129.587
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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)CCCCCCCCCCCNC(=O)CC/C(C)=C/Cc1c(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/C192H283N39O62/c1-19-101(10)157(185(282)215-121(167(264)202-93-145(242)209-130(190(287)288)47-35-38-78-194)46-36-40-80-199-142(239)69-60-131(191(289)290)208-143(240)48-31-26-24-22-21-23-25-27-39-79-198-141(238)68-50-100(9)49-59-117-162(260)155-118(95-293-192(155)291)103(12)163(117)292-18)228-180(277)133(82-98(5)6)219-178(275)137(86-112-90-200-120-44-33-32-43-116(112)120)222-175(272)128(66-75-152(254)255)216-186(283)158(102(11)20-2)229-181(278)135(83-109-41-29-28-30-42-109)221-173(270)127(65-74-151(252)253)212-170(267)122(45-34-37-77-193)210-165(262)105(14)205-164(261)104(13)206-169(266)124(62-71-148(246)247)211-171(268)125(63-72-149(248)249)213-172(269)126(64-73-150(250)251)214-176(273)132(81-97(3)4)218-177(274)134(84-110-51-55-114(235)56-52-110)220-174(271)129(67-76-153(256)257)217-188(285)161(108(17)234)231-184(281)156(99(7)8)227-183(280)139(89-154(258)259)223-179(276)138(88-140(196)237)225-189(286)160(107(16)233)230-182(279)136(85-111-53-57-115(236)58-54-111)224-187(284)159(106(15)232)226-146(243)94-203-168(265)123(61-70-147(244)245)207-144(241)92-201-166(263)119(195)87-113-91-197-96-204-113/h28-30,32-33,41-44,49,51-58,90-91,96-99,101-102,104-108,119,121-139,156-161,200,232-236,260H,19-27,31,34-40,45-48,50,59-89,92-95,193-195H2,1-18H3,(H2,196,237)(H,197,204)(H,198,238)(H,199,239)(H,201,263)(H,202,264)(H,203,265)(H,205,261)(H,206,266)(H,207,241)(H,208,240)(H,209,242)(H,210,262)(H,211,268)(H,212,267)(H,213,269)(H,214,273)(H,215,282)(H,216,283)(H,217,285)(H,218,274)(H,219,275)(H,220,271)(H,221,270)(H,222,272)(H,223,276)(H,224,284)(H,225,286)(H,226,243)(H,227,280)(H,228,277)(H,229,278)(H,230,279)(H,231,281)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,287,288)(H,289,290)/b100-49+/t101-,102-,104-,105-,106+,107+,108+,119-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,156-,157-,158-,159-,160-,161-/m0/s1
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| InChIKey |
XMWYWJVRNUZQLF-WJANKZRCSA-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