General Information of the Compound
| Compound ID |
CP0634574
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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)-39-((R)-1-hydroxyethyl)-18,33,42,51-tetrakis(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 |
C168H272N42O59
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| Molecular Weight |
3824.259
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)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](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/C168H272N42O59/c1-83(2)63-108(194-157(259)119(79-215)202-140(242)90(13)183-162(264)134(92(15)219)208-158(260)120(80-216)204-152(254)112(67-87(9)10)198-146(248)104(53-58-131(235)236)190-156(258)118(78-214)201-138(240)88(11)181-124(225)55-50-106(166(268)269)185-123(224)40-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-41-128(229)230)141(243)177-72-125(226)184-100(37-34-60-175-167(170)171)143(245)195-110(65-85(5)6)150(252)203-117(77-213)154(256)182-89(12)139(241)188-102(51-56-129(231)232)144(246)196-109(64-84(3)4)149(251)199-113(70-97-71-174-82-180-97)153(255)189-103(52-57-130(233)234)145(247)197-111(66-86(7)8)151(253)205-121(81-217)159(261)209-136(94(17)221)164(266)200-114(69-96-44-48-99(223)49-45-96)165(267)210-62-36-39-122(210)160(262)191-101(38-35-61-176-168(172)173)147(249)207-135(93(16)220)163(265)192-105(54-59-132(237)238)148(250)206-133(91(14)218)161(263)179-74-127(228)186-115(75-211)142(244)178-73-126(227)187-116(76-212)155(257)193-107(137(169)239)68-95-42-46-98(222)47-43-95/h42-49,71,82-94,100-122,133-136,211-223H,18-41,50-70,72-81H2,1-17H3,(H2,169,239)(H,174,180)(H,177,243)(H,178,244)(H,179,263)(H,181,225)(H,182,256)(H,183,264)(H,184,226)(H,185,224)(H,186,228)(H,187,227)(H,188,241)(H,189,255)(H,190,258)(H,191,262)(H,192,265)(H,193,257)(H,194,259)(H,195,245)(H,196,246)(H,197,247)(H,198,248)(H,199,251)(H,200,266)(H,201,240)(H,202,242)(H,203,252)(H,204,254)(H,205,253)(H,206,250)(H,207,249)(H,208,260)(H,209,261)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,268,269)(H4,170,171,175)(H4,172,173,176)/t88-,89-,90-,91+,92+,93+,94+,100-,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-/m0/s1
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| InChIKey |
RPQTZMUTFWXPIR-YGWUALCTSA-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
Cell-based Assay