General Information of the Compound
| Compound ID |
CP0946363
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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-25-(2,5-dimethylphenoxy)-22,22-dimethyl-6,11,18,21-tetraoxo-20-oxa-5,10,17-triazapentacosyl)-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 |
C186H275N39O61
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| Molecular Weight |
4033.458
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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)CCCCCNC(=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/C186H275N39O61/c1-20-98(10)152(178(275)209-116(160(257)196-90-140(235)203-125(183(280)281)43-30-33-73-188)42-31-35-75-192-137(232)63-55-126(184(282)283)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)222-173(270)128(78-95(5)6)213-171(268)132(83-109-87-194-115-40-28-27-39-113(109)115)216-168(265)123(61-69-148(248)249)210-179(276)153(99(11)21-2)223-174(271)130(80-106-37-24-22-25-38-106)215-166(263)122(60-68-147(246)247)206-163(260)117(41-29-32-72-187)204-158(255)102(14)199-157(254)101(13)200-162(259)119(57-65-144(240)241)205-164(261)120(58-66-145(242)243)207-165(262)121(59-67-146(244)245)208-169(266)127(77-94(3)4)212-170(267)129(81-107-47-51-111(229)52-48-107)214-167(264)124(62-70-149(250)251)211-181(278)156(105(17)228)225-177(274)151(96(7)8)221-176(273)134(86-150(252)253)217-172(269)133(85-136(190)231)219-182(279)155(104(16)227)224-175(272)131(82-108-49-53-112(230)54-50-108)218-180(277)154(103(15)226)220-141(236)91-197-161(258)118(56-64-143(238)239)201-139(234)89-195-159(256)114(189)84-110-88-191-93-198-110/h22,24-25,27-28,37-40,45-54,79,87-88,93-96,98-99,101-105,114,116-134,151-156,194,226-230H,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,195,256)(H,196,257)(H,197,258)(H,199,254)(H,200,259)(H,201,234)(H,202,233)(H,203,235)(H,204,255)(H,205,261)(H,206,260)(H,207,262)(H,208,266)(H,209,275)(H,210,276)(H,211,278)(H,212,267)(H,213,268)(H,214,264)(H,215,263)(H,216,265)(H,217,269)(H,218,277)(H,219,279)(H,220,236)(H,221,273)(H,222,270)(H,223,271)(H,224,272)(H,225,274)(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,280,281)(H,282,283)/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 |
ICRQWHWSJKPZAU-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