General Information of the Compound
| Compound ID |
CP0636520
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,59S)-6-((1H-imidazol-5-yl)methyl)-12-(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)-9,15,27-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)-3-hydroxy-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45,54-pentaisobutyl-33-isopropyl-15,36-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 |
C171H280N42O56
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| Molecular Weight |
3820.359
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](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)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](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(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C171H280N42O56/c1-85(2)65-111(201-163(262)135(91(13)14)208-143(242)93(16)186-164(263)138(96(19)221)211-159(258)122(82-217)205-153(252)113(67-87(5)6)190-128(229)76-181-146(245)120(80-215)203-152(251)112(66-86(3)4)189-126(227)58-54-109(169(268)269)188-125(226)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-131(232)233)144(243)180-75-127(228)187-104(41-38-62-178-170(173)174)147(246)197-115(69-89(9)10)155(254)204-121(81-216)158(257)185-92(15)142(241)192-106(55-59-132(234)235)148(247)198-114(68-88(7)8)154(253)200-117(73-101-74-177-84-184-101)157(256)193-107(56-60-133(236)237)149(248)199-116(70-90(11)12)156(255)206-123(83-218)160(259)212-140(98(21)223)167(266)202-118(72-100-48-52-103(225)53-49-100)168(267)213-64-40-43-124(213)161(260)194-105(42-39-63-179-171(175)176)150(249)210-139(97(20)222)166(265)195-108(57-61-134(238)239)151(250)209-136(94(17)219)162(261)183-77-129(230)191-119(79-214)145(244)182-78-130(231)207-137(95(18)220)165(264)196-110(141(172)240)71-99-46-50-102(224)51-47-99/h46-53,74,84-98,104-124,135-140,214-225H,22-45,54-73,75-83H2,1-21H3,(H2,172,240)(H,177,184)(H,180,243)(H,181,245)(H,182,244)(H,183,261)(H,185,257)(H,186,263)(H,187,228)(H,188,226)(H,189,227)(H,190,229)(H,191,230)(H,192,241)(H,193,256)(H,194,260)(H,195,265)(H,196,264)(H,197,246)(H,198,247)(H,199,248)(H,200,253)(H,201,262)(H,202,266)(H,203,251)(H,204,254)(H,205,252)(H,206,255)(H,207,231)(H,208,242)(H,209,250)(H,210,249)(H,211,258)(H,212,259)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,268,269)(H4,173,174,178)(H4,175,176,179)/t92-,93-,94+,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,135-,136-,137-,138-,139-,140-/m0/s1
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| InChIKey |
KQGQCMOOSYESLB-GSMOCUCMSA-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