General Information of the Compound
| Compound ID |
CP0914171
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| Compound Name |
(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39R,42S,45S,48S,51S,54S,57S,60S,63S,66S)-33-((1H-imidazol-5-yl)methyl)-1-amino-66-((S)-1-((6S,9S,12S,15R)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((2S,3S)-2-amino-3-methylpentanamido)hexanoyl)pyrrolidine-2-carboxamido)-4-carboxybutanamido)propanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-15-(mercaptomethyl)-12-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-24,57-bis(2-amino-2-oxoethyl)-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-9-(3-amino-3-oxopropyl)-63-(2-carboxyethyl)-12,36,54-tris(3-guanidinopropyl)-30,48,51-tris(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-42-(hydroxymethyl)-1-imino-21,27,60-triisobutyl-18-isopropyl-39-(mercaptomethyl)-45-methyl-8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65-icosaoxo-2,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaazanonahexacontan-69-oic acid
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| Formula |
C177H273N53O53S2
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| Molecular Weight |
4055.583
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C177H273N53O53S2/c1-15-88(10)138(182)168(278)211-111(25-16-17-59-178)172(282)229-65-23-31-127(229)166(276)208-108(51-56-134(243)244)144(254)201-91(13)171(281)228-64-22-30-126(228)165(275)197-79-132(240)202-106(50-55-133(241)242)149(259)222-122(77-137(249)250)154(264)200-90(12)143(253)225-125(82-285)173(283)230-66-24-32-128(230)167(277)209-110(53-58-136(247)248)151(261)207-109(52-57-135(245)246)152(262)213-113(67-84(2)3)155(265)220-120(75-130(180)238)160(270)204-103(27-19-61-194-175(186)187)147(257)216-117(72-95-37-45-100(235)46-38-95)158(268)217-116(71-94-35-43-99(234)44-36-94)153(263)199-89(11)142(252)223-123(80-231)163(273)224-124(81-284)164(274)205-104(28-20-62-195-176(188)189)148(258)219-119(74-97-78-192-83-198-97)159(269)218-118(73-96-39-47-101(236)48-40-96)157(267)214-114(68-85(4)5)156(266)221-121(76-131(181)239)161(271)215-115(69-86(6)7)162(272)226-139(87(8)9)169(279)227-140(92(14)232)170(280)210-105(29-21-63-196-177(190)191)145(255)206-107(49-54-129(179)237)150(260)203-102(26-18-60-193-174(184)185)146(256)212-112(141(183)251)70-93-33-41-98(233)42-34-93/h33-48,78,83-92,102-128,138-140,231-236,284-285H,15-32,49-77,79-82,178,182H2,1-14H3,(H2,179,237)(H2,180,238)(H2,181,239)(H2,183,251)(H,192,198)(H,197,275)(H,199,263)(H,200,264)(H,201,254)(H,202,240)(H,203,260)(H,204,270)(H,205,274)(H,206,255)(H,207,261)(H,208,276)(H,209,277)(H,210,280)(H,211,278)(H,212,256)(H,213,262)(H,214,267)(H,215,271)(H,216,257)(H,217,268)(H,218,269)(H,219,258)(H,220,265)(H,221,266)(H,222,259)(H,223,252)(H,224,273)(H,225,253)(H,226,272)(H,227,279)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H4,184,185,193)(H4,186,187,194)(H4,188,189,195)(H4,190,191,196)/t88-,89-,90-,91-,92+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,138-,139-,140-/m0/s1
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| InChIKey |
JRKQLSWBODLMRE-RJOXTEFSSA-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