General Information of the Compound
| Compound ID |
CP0966991
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| Compound Name |
(3S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,55S,58S,61S,64S,67S,70S,73S,76S,79S,85S)-70-((1H-indol-3-yl)methyl)-89-amino-18-(2-amino-2-oxoethyl)-3-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-79-(4-aminobutyl)-61-benzyl-64,76-di-sec-butyl-55-((S)-9-carboxy-25-(2,5-dimethylphenoxy)-22,22-dimethyl-6,11,18,21-tetraoxo-20-oxa-5,10,17-triazapentacosyl)-30,39,42,45,58,67-hexakis(2-carboxyethyl)-21-(carboxymethyl)-12,33-bis(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-36,73-diisobutyl-24-isopropyl-48,51-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,56,59,62,65,68,71,74,77,80,83-heptacosaoxo-53-oxa-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,54,57,60,63,66,69,72,75,78,81,84-heptacosaazanonaoctacontane-1,85-dicarboxylic acid
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| Formula |
C186H275N39O62
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| Molecular Weight |
4049.457
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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](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)NOC(=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](CCCCN)C(=O)O
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| InChI |
InChI=1S/C186H275N39O62/c1-20-98(10)152(177(274)208-116(41-29-32-72-187)159(256)196-90-140(235)203-125(182(279)280)43-30-33-73-188)221-172(269)128(78-95(5)6)212-170(267)132(83-109-87-194-115-40-28-27-39-113(109)115)215-166(263)122(61-69-148(248)249)209-178(275)153(99(11)21-2)222-173(270)130(80-106-37-24-22-25-38-106)214-164(261)121(60-68-147(246)247)206-167(264)124(42-31-35-75-192-137(232)63-55-126(183(281)282)202-138(233)44-26-23-34-74-193-142(237)92-286-185(284)186(18,19)71-36-76-285-135-79-97(9)45-46-100(135)12)225-287-184(283)102(14)200-157(254)101(13)199-161(258)118(57-65-144(240)241)204-162(259)119(58-66-145(242)243)205-163(260)120(59-67-146(244)245)207-168(265)127(77-94(3)4)211-169(266)129(81-107-47-51-111(229)52-48-107)213-165(262)123(62-70-149(250)251)210-180(277)156(105(17)228)224-176(273)151(96(7)8)220-175(272)134(86-150(252)253)216-171(268)133(85-136(190)231)218-181(278)155(104(16)227)223-174(271)131(82-108-49-53-112(230)54-50-108)217-179(276)154(103(15)226)219-141(236)91-197-160(257)117(56-64-143(238)239)201-139(234)89-195-158(255)114(189)84-110-88-191-93-198-110/h22,24-25,27-28,37-40,45-54,79,87-88,93-96,98-99,101-105,114,116-134,151-156,194,225-230H,20-21,23,26,29-36,41-44,55-78,80-86,89-92,187-189H2,1-19H3,(H2,190,231)(H,191,198)(H,192,232)(H,193,237)(H,195,255)(H,196,256)(H,197,257)(H,199,258)(H,200,254)(H,201,234)(H,202,233)(H,203,235)(H,204,259)(H,205,260)(H,206,264)(H,207,265)(H,208,274)(H,209,275)(H,210,277)(H,211,266)(H,212,267)(H,213,262)(H,214,261)(H,215,263)(H,216,268)(H,217,276)(H,218,278)(H,219,236)(H,220,272)(H,221,269)(H,222,270)(H,223,271)(H,224,273)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,279,280)(H,281,282)/t98-,99-,101-,102-,103+,104+,105+,114-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,151-,152-,153-,154-,155-,156-/m0/s1
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| InChIKey |
UTWVEAGSAWXMLC-VTSAFIPYSA-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