General Information of the Compound
| Compound ID |
CP0634566
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,36S,39S,42S,45S,48S,51S,57S,60S,65S)-12-((1H-imidazol-5-yl)methyl)-9,18-bis(2-carboxyethyl)-3-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-1,31-diamino-12-(2-carboxyethyl)-30-(4-hydroxybenzyl)-9,15,27-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-ylcarbamoyl)-30-(3-guanidinopropyl)-21,45-bis((R)-1-hydroxyethyl)-24,48,57-tris(hydroxymethyl)-6,15,27,36,51-pentaisobutyl-39,42,60-trimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,67-henicosaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,66-henicosaazapentaoctacontane-1,65,85-tricarboxylic acid
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| Structure |
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| Formula |
C169H274N42O58
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| Molecular Weight |
3822.287
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)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(=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(=O)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)NCC(=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)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C169H274N42O58/c1-83(2)65-110(196-142(243)90(13)184-140(241)89(12)185-161(262)135(93(16)218)209-157(258)119(80-214)203-152(253)111(66-84(3)4)188-125(227)75-179-145(246)118(79-213)202-141(242)88(11)183-123(225)57-52-108(167(268)269)187-122(224)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-128(230)231)143(244)178-74-124(226)186-102(39-36-62-176-168(171)172)146(247)197-114(69-87(9)10)155(256)204-120(81-215)158(259)210-137(95(18)220)164(265)193-105(54-59-130(234)235)148(249)199-113(68-86(7)8)154(255)200-115(72-99-73-175-82-182-99)156(257)190-104(53-58-129(232)233)147(248)198-112(67-85(5)6)153(254)191-106(55-60-131(236)237)150(251)208-138(96(19)221)165(266)201-116(71-98-46-50-101(223)51-47-98)166(267)211-64-38-41-121(211)159(260)192-103(40-37-63-177-169(173)174)149(250)207-136(94(17)219)163(264)194-107(56-61-132(238)239)151(252)206-133(91(14)216)160(261)181-76-126(228)189-117(78-212)144(245)180-77-127(229)205-134(92(15)217)162(263)195-109(139(170)240)70-97-44-48-100(222)49-45-97/h44-51,73,82-96,102-121,133-138,212-223H,20-43,52-72,74-81H2,1-19H3,(H2,170,240)(H,175,182)(H,178,244)(H,179,246)(H,180,245)(H,181,261)(H,183,225)(H,184,241)(H,185,262)(H,186,226)(H,187,224)(H,188,227)(H,189,228)(H,190,257)(H,191,254)(H,192,260)(H,193,265)(H,194,264)(H,195,263)(H,196,243)(H,197,247)(H,198,248)(H,199,249)(H,200,255)(H,201,266)(H,202,242)(H,203,253)(H,204,256)(H,205,229)(H,206,252)(H,207,250)(H,208,251)(H,209,258)(H,210,259)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,268,269)(H4,171,172,176)(H4,173,174,177)/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-,133-,134-,135-,136-,137-,138-/m0/s1
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| InChIKey |
JTVKMYYEJVIMOZ-MRNVPWFMSA-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
Protein ID: PT05593, Calcitonin receptor