General Information of the Compound
| Compound ID |
CP0962618
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| Compound Name |
(4S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49S,52S,55S,58S,61S,64S,67S,70S,73S,76S,79S,85S,94S)-70-((1H-indol-3-yl)methyl)-85-acetyl-19-(2-amino-2-oxoethyl)-4-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-55,79-bis(4-aminobutyl)-61-benzyl-64,76-di-sec-butyl-31,40,43,46,58,67-hexakis(2-carboxyethyl)-22-(carboxymethyl)-94-(11-(2-(5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyloxy)acetamido)undecanamido)-13,34-bis(4-hydroxybenzyl)-10,16,28-tris((R)-1-hydroxyethyl)-37,73-diisobutyl-25-isopropyl-49,52-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,91-octacosaoxo-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,84,90-octacosaazapentanonacontane-1,95-dioic acid
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| Formula |
C192H287N39O60
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| Molecular Weight |
4101.621
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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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(C)=O
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| InChI |
InChI=1S/C192H287N39O60/c1-21-104(10)159(185(282)215-124(48-35-38-78-193)167(264)202-96-146(241)207-122(109(15)232)46-37-41-81-198-144(239)69-61-133(190(287)288)209-145(240)50-32-27-25-23-24-26-28-40-80-199-149(244)98-291-191(289)192(19,20)77-42-82-290-142-85-103(9)51-52-106(142)12)228-180(277)135(84-101(5)6)219-178(275)139(89-116-93-200-123-47-34-33-45-120(116)123)222-175(272)131(67-75-155(255)256)216-186(283)160(105(11)22-2)229-181(278)137(86-113-43-30-29-31-44-113)221-173(270)130(66-74-154(253)254)212-170(267)125(49-36-39-79-194)210-165(262)108(14)205-164(261)107(13)206-169(266)127(63-71-151(247)248)211-171(268)128(64-72-152(249)250)213-172(269)129(65-73-153(251)252)214-176(273)134(83-100(3)4)218-177(274)136(87-114-53-57-118(236)58-54-114)220-174(271)132(68-76-156(257)258)217-188(285)163(112(18)235)231-184(281)158(102(7)8)227-183(280)141(92-157(259)260)223-179(276)140(91-143(196)238)225-189(286)162(111(17)234)230-182(279)138(88-115-55-59-119(237)60-56-115)224-187(284)161(110(16)233)226-148(243)97-203-168(265)126(62-70-150(245)246)208-147(242)95-201-166(263)121(195)90-117-94-197-99-204-117/h29-31,33-34,43-45,47,51-60,85,93-94,99-102,104-105,107-108,110-112,121-122,124-141,158-163,200,233-237H,21-28,32,35-42,46,48-50,61-84,86-92,95-98,193-195H2,1-20H3,(H2,196,238)(H,197,204)(H,198,239)(H,199,244)(H,201,263)(H,202,264)(H,203,265)(H,205,261)(H,206,266)(H,207,241)(H,208,242)(H,209,240)(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,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,287,288)/t104-,105-,107-,108-,110+,111+,112+,121-,122-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,158-,159-,160-,161-,162-,163-/m0/s1
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| InChIKey |
VQNREWIPYBRMGW-JGCIYAISSA-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