General Information of the Compound
| Compound ID |
CP0636376
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,51S,54S,77S)-6-((1H-imidazol-5-yl)methyl)-3-((S)-1-((S)-5-amino-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)-1,5-dioxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-15-(3-amino-3-oxopropyl)-12-(2-carboxyethyl)-24-(3-guanidinopropyl)-39-((R)-1-hydroxyethyl)-18,42,51-tris(hydroxymethyl)-9,21,30,45-tetraisobutyl-33-isopropyl-36,54-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,65,74,79-henicosaoxo-58,61,67,70-tetraoxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,64,73,78-henicosaazaheptanonacontane-1,77,97-tricarboxylic acid
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| Structure |
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| Formula |
C184H302N46O63
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| Molecular Weight |
4166.699
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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)COCCOCCNC(=O)COCCOCCNC(=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(=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](CCC(N)=O)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(N)=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(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C184H302N46O63/c1-95(2)75-122(219-176(282)148(100(11)12)225-156(262)102(14)203-177(283)151(105(17)237)229-173(279)132(91-234)223-167(273)123(76-96(3)4)206-139(247)85-198-159(265)130(89-232)221-155(261)101(13)202-143(251)93-293-74-72-291-70-67-194-142(250)92-292-73-71-290-69-66-193-136(244)60-54-120(182(288)289)205-137(245)42-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-43-144(252)253)157(263)197-84-138(246)204-113(39-36-64-195-183(188)189)160(266)215-126(79-99(9)10)170(276)222-131(90-233)172(278)211-115(52-58-134(185)242)161(267)208-117(55-61-145(254)255)162(268)217-125(78-98(7)8)169(275)218-127(82-110-83-192-94-201-110)171(277)210-118(56-62-146(256)257)163(269)216-124(77-97(5)6)168(274)209-116(53-59-135(186)243)165(271)228-153(107(19)239)180(286)220-128(81-109-46-50-112(241)51-47-109)181(287)230-68-38-41-133(230)174(280)212-114(40-37-65-196-184(190)191)164(270)227-152(106(18)238)179(285)213-119(57-63-147(258)259)166(272)226-149(103(15)235)175(281)200-86-140(248)207-129(88-231)158(264)199-87-141(249)224-150(104(16)236)178(284)214-121(154(187)260)80-108-44-48-111(240)49-45-108/h44-51,83,94-107,113-133,148-153,231-241H,20-43,52-82,84-93H2,1-19H3,(H2,185,242)(H2,186,243)(H2,187,260)(H,192,201)(H,193,244)(H,194,250)(H,197,263)(H,198,265)(H,199,264)(H,200,281)(H,202,251)(H,203,283)(H,204,246)(H,205,245)(H,206,247)(H,207,248)(H,208,267)(H,209,274)(H,210,277)(H,211,278)(H,212,280)(H,213,285)(H,214,284)(H,215,266)(H,216,269)(H,217,268)(H,218,275)(H,219,282)(H,220,286)(H,221,261)(H,222,276)(H,223,273)(H,224,249)(H,225,262)(H,226,272)(H,227,270)(H,228,271)(H,229,279)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,288,289)(H4,188,189,195)(H4,190,191,196)/t101-,102-,103+,104+,105+,106+,107+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,148-,149-,150-,151-,152-,153-/m0/s1
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| InChIKey |
FVISARNFWVOCKF-WYWYUZAJSA-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