General Information of the Compound
| Compound ID |
CP0636523
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,48S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,24S,27S,30S)-1,31-diamino-24-(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-tris((R)-1-hydroxyethyl)-21-(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28,31-nonaoxo-2,8,11,14,17,20,23,26,29-nonaazahentriacontan-6-ylcarbamoyl)pyrrolidin-1-yl)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-15,48-bis(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-36,54-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,61-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,60-nonadecaazanonaheptacontane-1,59,79-tricarboxylic acid
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| Structure |
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| Formula |
C178H290N46O59
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| Molecular Weight |
4018.541
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C178H290N46O59/c1-87(2)71-116(213-170(276)140(92(11)12)218-148(254)94(14)195-171(277)142(96(16)230)223-167(273)126(85-228)217-162(268)120(75-91(9)10)211-152(258)108(53-61-129(180)237)203-165(271)124(83-226)215-147(253)93(13)194-133(241)64-56-114(176(282)283)197-132(240)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-136(244)245)149(255)191-80-134(242)196-105(39-36-68-189-177(184)185)150(256)208-119(74-90(7)8)161(267)216-125(84-227)166(272)202-107(52-60-128(179)236)151(257)199-111(57-65-137(246)247)153(259)210-118(73-89(5)6)160(266)212-121(78-102-79-188-86-193-102)163(269)201-112(58-66-138(248)249)154(260)209-117(72-88(3)4)159(265)200-109(54-62-130(181)238)156(262)222-145(99(19)233)174(280)214-122(77-101-46-50-104(235)51-47-101)175(281)224-70-38-41-127(224)168(274)205-106(40-37-69-190-178(186)187)155(261)220-143(97(17)231)172(278)206-113(59-67-139(250)251)158(264)219-141(95(15)229)169(275)192-81-135(243)198-123(82-225)164(270)204-110(55-63-131(182)239)157(263)221-144(98(18)232)173(279)207-115(146(183)252)76-100-44-48-103(234)49-45-100/h44-51,79,86-99,105-127,140-145,225-235H,20-43,52-78,80-85H2,1-19H3,(H2,179,236)(H2,180,237)(H2,181,238)(H2,182,239)(H2,183,252)(H,188,193)(H,191,255)(H,192,275)(H,194,241)(H,195,277)(H,196,242)(H,197,240)(H,198,243)(H,199,257)(H,200,265)(H,201,269)(H,202,272)(H,203,271)(H,204,270)(H,205,274)(H,206,278)(H,207,279)(H,208,256)(H,209,260)(H,210,259)(H,211,258)(H,212,266)(H,213,276)(H,214,280)(H,215,253)(H,216,267)(H,217,268)(H,218,254)(H,219,264)(H,220,261)(H,221,263)(H,222,262)(H,223,273)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,282,283)(H4,184,185,189)(H4,186,187,190)/t93-,94-,95+,96+,97+,98+,99+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,140-,141-,142-,143-,144-,145-/m0/s1
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| InChIKey |
POXKJMGFWCYODD-LBRBHEAZSA-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