General Information of the Compound
| Compound ID |
CP0636373
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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)-18,42,51-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 |
C168H272N42O58
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| Molecular Weight |
3808.26
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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](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/C168H272N42O58/c1-83(2)64-109(195-141(242)90(13)182-138(239)89(12)184-162(263)134(93(16)218)208-158(259)120(80-215)204-153(254)113(68-87(9)10)199-147(248)105(54-59-131(234)235)191-157(258)119(79-214)202-139(240)88(11)181-124(224)56-51-107(166(267)268)186-123(223)41-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-42-128(228)229)142(243)177-73-125(225)185-101(38-35-61-175-167(170)171)144(245)196-111(66-85(5)6)151(252)203-118(78-213)155(256)183-91(14)140(241)189-103(52-57-129(230)231)145(246)197-110(65-84(3)4)150(251)200-114(71-98-72-174-82-180-98)154(255)190-104(53-58-130(232)233)146(247)198-112(67-86(7)8)152(253)205-121(81-216)159(260)209-136(95(18)220)164(265)201-115(70-97-45-49-100(222)50-46-97)165(266)210-63-37-40-122(210)160(261)192-102(39-36-62-176-168(172)173)148(249)207-135(94(17)219)163(264)193-106(55-60-132(236)237)149(250)206-133(92(15)217)161(262)179-75-127(227)187-116(76-211)143(244)178-74-126(226)188-117(77-212)156(257)194-108(137(169)238)69-96-43-47-99(221)48-44-96/h43-50,72,82-95,101-122,133-136,211-222H,19-42,51-71,73-81H2,1-18H3,(H2,169,238)(H,174,180)(H,177,243)(H,178,244)(H,179,262)(H,181,224)(H,182,239)(H,183,256)(H,184,263)(H,185,225)(H,186,223)(H,187,227)(H,188,226)(H,189,241)(H,190,255)(H,191,258)(H,192,261)(H,193,264)(H,194,257)(H,195,242)(H,196,245)(H,197,246)(H,198,247)(H,199,248)(H,200,251)(H,201,265)(H,202,240)(H,203,252)(H,204,254)(H,205,253)(H,206,250)(H,207,249)(H,208,259)(H,209,260)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,267,268)(H4,170,171,175)(H4,172,173,176)/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-/m0/s1
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| InChIKey |
CQZWSEZOQVSSMT-PLIBUMBPSA-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