General Information of the Compound
| Compound ID |
CP0964116
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| Compound Name |
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S,63S,66S,69S,72S,75S,78S,84S)-69-((1H-indol-3-yl)methyl)-88-amino-18-(2-amino-2-oxoethyl)-3-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-54-(4-aminobutyl)-60-benzyl-63,75-di-sec-butyl-78-((S)-9-carboxy-30-(2,5-dimethylphenoxy)-27,27-dimethyl-6,11,23,26-tetraoxo-25-oxa-5,10,22-triazatriacontyl)-30,39,42,45,57,66-hexakis(2-carboxyethyl)-21-(carboxymethyl)-12,33-bis(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-36,72-diisobutyl-24-isopropyl-48,51-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-heptacosaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83-heptacosaazaoctaoctacontane-1,84-dicarboxylic acid
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| Formula |
C191H285N39O61
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| Molecular Weight |
4103.593
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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)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
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| InChI |
InChI=1S/C191H285N39O61/c1-20-103(10)157(183(280)214-121(165(262)201-95-145(240)208-130(188(285)286)48-35-38-78-193)47-36-40-80-197-142(237)68-60-131(189(287)288)207-143(238)49-31-26-24-22-23-25-27-39-79-198-147(242)97-291-190(289)191(18,19)76-41-81-290-140-84-102(9)50-51-105(140)12)227-178(275)133(83-100(5)6)218-176(273)137(88-114-92-199-120-45-33-32-44-118(114)120)221-173(270)128(66-74-153(253)254)215-184(281)158(104(11)21-2)228-179(276)135(85-111-42-29-28-30-43-111)220-171(268)127(65-73-152(251)252)211-168(265)122(46-34-37-77-192)209-163(260)107(14)204-162(259)106(13)205-167(264)124(62-70-149(245)246)210-169(266)125(63-71-150(247)248)212-170(267)126(64-72-151(249)250)213-174(271)132(82-99(3)4)217-175(272)134(86-112-52-56-116(234)57-53-112)219-172(269)129(67-75-154(255)256)216-186(283)161(110(17)233)230-182(279)156(101(7)8)226-181(278)139(91-155(257)258)222-177(274)138(90-141(195)236)224-187(284)160(109(16)232)229-180(277)136(87-113-54-58-117(235)59-55-113)223-185(282)159(108(15)231)225-146(241)96-202-166(263)123(61-69-148(243)244)206-144(239)94-200-164(261)119(194)89-115-93-196-98-203-115/h28-30,32-33,42-45,50-59,84,92-93,98-101,103-104,106-110,119,121-139,156-161,199,231-235H,20-27,31,34-41,46-49,60-83,85-91,94-97,192-194H2,1-19H3,(H2,195,236)(H,196,203)(H,197,237)(H,198,242)(H,200,261)(H,201,262)(H,202,263)(H,204,259)(H,205,264)(H,206,239)(H,207,238)(H,208,240)(H,209,260)(H,210,266)(H,211,265)(H,212,267)(H,213,271)(H,214,280)(H,215,281)(H,216,283)(H,217,272)(H,218,273)(H,219,269)(H,220,268)(H,221,270)(H,222,274)(H,223,282)(H,224,284)(H,225,241)(H,226,278)(H,227,275)(H,228,276)(H,229,277)(H,230,279)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H,287,288)/t103-,104-,106-,107-,108+,109+,110+,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 |
SXOZZVDPOKZFFM-AIWQAHHJSA-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