General Information of the Compound
| Compound ID |
CP0636699
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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)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(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-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,33,36,54-tetramethyl-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 |
C168H272N42O57
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| Molecular Weight |
3792.261
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)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(=O)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(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)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](C)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)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C168H272N42O57/c1-83(2)65-110(196-141(241)90(13)182-138(238)89(12)185-162(262)134(94(17)217)209-159(259)121(81-215)205-154(254)114(69-87(9)10)200-148(248)106(55-60-131(233)234)192-158(258)120(80-214)203-139(239)88(11)181-124(223)57-52-108(166(266)267)187-123(222)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-128(227)228)143(243)177-74-125(224)186-102(39-36-62-175-167(170)171)145(245)198-113(68-86(7)8)153(253)204-119(79-213)156(256)184-91(14)140(240)190-104(53-58-129(229)230)146(246)199-112(67-85(5)6)152(252)201-115(72-99-73-174-82-180-99)155(255)191-105(54-59-130(231)232)147(247)197-111(66-84(3)4)151(251)183-92(15)142(242)206-135(95(18)218)164(264)202-116(71-98-46-50-101(221)51-47-98)165(265)210-64-38-41-122(210)160(260)193-103(40-37-63-176-168(172)173)149(249)208-136(96(19)219)163(263)194-107(56-61-132(235)236)150(250)207-133(93(16)216)161(261)179-76-127(226)188-117(77-211)144(244)178-75-126(225)189-118(78-212)157(257)195-109(137(169)237)70-97-44-48-100(220)49-45-97/h44-51,73,82-96,102-122,133-136,211-221H,20-43,52-72,74-81H2,1-19H3,(H2,169,237)(H,174,180)(H,177,243)(H,178,244)(H,179,261)(H,181,223)(H,182,238)(H,183,251)(H,184,256)(H,185,262)(H,186,224)(H,187,222)(H,188,226)(H,189,225)(H,190,240)(H,191,255)(H,192,258)(H,193,260)(H,194,263)(H,195,257)(H,196,241)(H,197,247)(H,198,245)(H,199,246)(H,200,248)(H,201,252)(H,202,264)(H,203,239)(H,204,253)(H,205,254)(H,206,242)(H,207,250)(H,208,249)(H,209,259)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,266,267)(H4,170,171,175)(H4,172,173,176)/t88-,89-,90-,91-,92-,93+,94+,95+,96+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,133-,134-,135-,136-/m0/s1
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| InChIKey |
ZKMUSRULMSQRCU-LSUFHHKESA-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