General Information of the Compound
| Compound ID |
CP0634577
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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)-3-hydroxy-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-24-(3-guanidinopropyl)-33,39-bis((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-15,36,54-trimethyl-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 |
C169H274N42O59
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| Molecular Weight |
3838.286
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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(=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@@H](C)O)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](CO)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/C169H274N42O59/c1-83(2)64-109(200-164(266)135(93(16)220)206-141(243)90(13)184-162(264)134(92(15)219)209-158(260)120(80-216)204-153(255)113(68-87(9)10)198-147(249)105(54-59-131(236)237)191-157(259)119(79-215)202-139(241)88(11)182-124(226)56-51-107(167(269)270)186-123(225)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-128(230)231)142(244)178-73-125(227)185-101(38-35-61-176-168(171)172)144(246)195-111(66-85(5)6)151(253)203-118(78-214)155(257)183-89(12)140(242)189-103(52-57-129(232)233)145(247)196-110(65-84(3)4)150(252)199-114(71-98-72-175-82-181-98)154(256)190-104(53-58-130(234)235)146(248)197-112(67-86(7)8)152(254)205-121(81-217)159(261)210-137(95(18)222)165(267)201-115(70-97-45-49-100(224)50-46-97)166(268)211-63-37-40-122(211)160(262)192-102(39-36-62-177-169(173)174)148(250)208-136(94(17)221)163(265)193-106(55-60-132(238)239)149(251)207-133(91(14)218)161(263)180-75-127(229)187-116(76-212)143(245)179-74-126(228)188-117(77-213)156(258)194-108(138(170)240)69-96-43-47-99(223)48-44-96/h43-50,72,82-95,101-122,133-137,212-224H,19-42,51-71,73-81H2,1-18H3,(H2,170,240)(H,175,181)(H,178,244)(H,179,245)(H,180,263)(H,182,226)(H,183,257)(H,184,264)(H,185,227)(H,186,225)(H,187,229)(H,188,228)(H,189,242)(H,190,256)(H,191,259)(H,192,262)(H,193,265)(H,194,258)(H,195,246)(H,196,247)(H,197,248)(H,198,249)(H,199,252)(H,200,266)(H,201,267)(H,202,241)(H,203,253)(H,204,255)(H,205,254)(H,206,243)(H,207,251)(H,208,250)(H,209,260)(H,210,261)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,269,270)(H4,171,172,176)(H4,173,174,177)/t88-,89-,90-,91+,92+,93+,94+,95+,101-,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-,137-/m0/s1
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| InChIKey |
JQENMIHVVBTWDQ-ZRFHBHASSA-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