General Information of the Compound
| Compound ID |
CP0636845
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| Compound Name |
(3S,6S,12S,15S,24S)-3-((2S,3R)-2-((S)-2-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S,47S,50S,53S,56S,62S,65S)-17-((1H-imidazol-5-yl)methyl)-65-amino-8,26-bis(3-amino-3-oxopropyl)-14,23-bis(2-carboxyethyl)-35-(3-guanidinopropyl)-2-(4-hydroxybenzyl)-5,50-bis((R)-1-hydroxyethyl)-29,53,62-tris(hydroxymethyl)-11,20,32,41,56-pentaisobutyl-44,47-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64-henicosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63-henicosaazahexahexacontane)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)-3-hydroxybutanamido)-15-((2S,3R)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-6-((R)-1-hydroxyethyl)-12-(hydroxymethyl)-4,7,10,13,21,26-hexaoxo-5,8,11,14,20,25-hexaazatetratetracontane-1,24,44-tricarboxylic acid
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| Structure |
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| Formula |
C174H285N45O57
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| Molecular Weight |
3919.452
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)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)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)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)[C@@H](C)O
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| InChI |
InChI=1S/C174H285N45O57/c1-87(2)70-115(205-146(249)94(13)191-145(248)93(12)192-167(270)139(96(15)225)218-164(267)125(85-223)213-157(260)116(71-88(3)4)195-132(236)80-188-148(251)122(82-220)211-144(247)92(11)175)147(250)187-79-131(235)193-105(41-37-67-185-173(179)180)149(252)206-119(74-91(9)10)160(263)212-124(84-222)163(266)201-108(54-60-127(176)231)150(253)198-110(57-63-135(240)241)151(254)208-118(73-90(7)8)159(262)209-120(77-102-78-183-86-190-102)161(264)200-111(58-64-136(242)243)152(255)207-117(72-89(5)6)158(261)199-109(55-61-128(177)232)155(258)217-142(99(18)228)170(273)210-121(76-101-48-52-104(230)53-49-101)171(274)219-69-39-43-126(219)165(268)202-107(42-38-68-186-174(181)182)154(257)215-140(97(16)226)168(271)203-112(59-65-137(244)245)156(259)214-138(95(14)224)166(269)189-81-133(237)196-123(83-221)162(265)197-106(153(256)216-141(98(17)227)169(272)204-114(143(178)246)75-100-46-50-103(229)51-47-100)40-35-36-66-184-129(233)62-56-113(172(275)276)194-130(234)44-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-45-134(238)239/h46-53,78,86-99,105-126,138-142,220-230H,19-45,54-77,79-85,175H2,1-18H3,(H2,176,231)(H2,177,232)(H2,178,246)(H,183,190)(H,184,233)(H,187,250)(H,188,251)(H,189,269)(H,191,248)(H,192,270)(H,193,235)(H,194,234)(H,195,236)(H,196,237)(H,197,265)(H,198,253)(H,199,261)(H,200,264)(H,201,266)(H,202,268)(H,203,271)(H,204,272)(H,205,249)(H,206,252)(H,207,255)(H,208,254)(H,209,262)(H,210,273)(H,211,247)(H,212,263)(H,213,260)(H,214,259)(H,215,257)(H,216,256)(H,217,258)(H,218,267)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,275,276)(H4,179,180,185)(H4,181,182,186)/t92-,93-,94-,95+,96+,97+,98+,99+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
YROPBALKTBNHTG-VRVQTJRSSA-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