General Information of the Compound
| Compound ID |
CP0637750
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S,47S,50S,53S,56S,59S,62S,65S,70S)-17-((1H-imidazol-5-yl)methyl)-8,26,59-tris(3-amino-3-oxopropyl)-70-carboxy-1-((S)-2-((6S,9S,12S,15S,21S,24S,27S,30S)-1,31-diamino-12,24-bis(3-amino-3-oxopropyl)-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)-14,23,35-tris(3-guanidinopropyl)-2-(4-hydroxybenzyl)-5,50-bis((R)-1-hydroxyethyl)-29,53,62-tris(hydroxymethyl)-11,20,32,41,56-pentaisobutyl-44-isopropyl-47,65-dimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,72-tetracosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,71-tricosaazahennonacontan-91-oic acid
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| Structure |
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| Formula |
C180H301N53O54
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| Molecular Weight |
4071.705
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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(N)=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(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)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(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=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
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| InChI |
InChI=1S/C180H301N53O54/c1-89(2)73-118(222-170(280)140(94(11)12)227-148(258)96(14)204-171(281)142(98(16)239)232-167(277)128(87-237)226-162(272)122(77-93(9)10)220-154(264)112(57-63-131(182)246)212-165(275)126(85-235)224-147(257)95(13)203-136(251)67-61-116(176(286)287)206-135(250)46-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-47-139(254)255)149(259)200-82-137(252)205-107(41-36-68-196-177(187)188)150(260)217-121(76-92(7)8)161(271)225-127(86-236)166(276)211-111(56-62-130(181)245)153(263)208-108(42-37-69-197-178(189)190)151(261)219-120(75-91(5)6)160(270)221-123(80-104-81-195-88-202-104)163(273)209-109(43-38-70-198-179(191)192)152(262)218-119(74-90(3)4)159(269)210-113(58-64-132(183)247)156(266)231-145(101(19)242)174(284)223-124(79-103-50-54-106(244)55-51-103)175(285)233-72-40-45-129(233)168(278)214-110(44-39-71-199-180(193)194)155(265)229-143(99(17)240)172(282)215-115(60-66-134(185)249)158(268)228-141(97(15)238)169(279)201-83-138(253)207-125(84-234)164(274)213-114(59-65-133(184)248)157(267)230-144(100(18)241)173(283)216-117(146(186)256)78-102-48-52-105(243)53-49-102/h48-55,81,88-101,107-129,140-145,234-244H,20-47,56-80,82-87H2,1-19H3,(H2,181,245)(H2,182,246)(H2,183,247)(H2,184,248)(H2,185,249)(H2,186,256)(H,195,202)(H,200,259)(H,201,279)(H,203,251)(H,204,281)(H,205,252)(H,206,250)(H,207,253)(H,208,263)(H,209,273)(H,210,269)(H,211,276)(H,212,275)(H,213,274)(H,214,278)(H,215,282)(H,216,283)(H,217,260)(H,218,262)(H,219,261)(H,220,264)(H,221,270)(H,222,280)(H,223,284)(H,224,257)(H,225,271)(H,226,272)(H,227,258)(H,228,268)(H,229,265)(H,230,267)(H,231,266)(H,232,277)(H,254,255)(H,286,287)(H4,187,188,196)(H4,189,190,197)(H4,191,192,198)(H4,193,194,199)/t95-,96-,97+,98+,99+,100+,101+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,140-,141-,142-,143-,144-,145-/m0/s1
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| InChIKey |
SGIDMYDYTBFBSN-TYRZRTKUSA-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