General Information of the Compound
| Compound ID |
CP0636019
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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)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((6S,9S,12S,15S,21S,27S,30S)-30-((1H-imidazol-5-yl)methyl)-1,31-diamino-12-(2-carboxyethyl)-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)-4-methyl-1-oxopentan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12,48-bis(2-carboxyethyl)-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 |
C162H272N44O55
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| Molecular Weight |
3716.211
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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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C162H272N44O55/c1-79(2)59-104(192-135(235)87(15)178-132(232)86(14)181-156(256)128(91(19)213)205-153(253)115(76-211)201-148(248)108(63-83(9)10)196-142(242)100(49-54-125(227)228)188-152(252)114(75-210)199-133(233)85(13)177-118(217)51-46-102(160(260)261)183-117(216)44-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-45-122(221)222)137(237)172-69-119(218)182-96(41-38-56-170-161(164)165)139(239)194-107(62-82(7)8)147(247)200-113(74-209)150(250)180-88(16)134(234)186-98(47-52-123(223)224)140(240)195-106(61-81(5)6)146(246)197-109(66-95-68-169-78-176-95)149(249)187-99(48-53-124(225)226)141(241)193-105(60-80(3)4)145(245)179-89(17)136(236)202-129(92(20)214)158(258)198-110(64-84(11)12)159(259)206-58-40-43-116(206)154(254)189-97(42-39-57-171-162(166)167)143(243)204-130(93(21)215)157(257)190-101(50-55-126(229)230)144(244)203-127(90(18)212)155(255)174-71-121(220)184-111(72-207)138(238)173-70-120(219)185-112(73-208)151(251)191-103(131(163)231)65-94-67-168-77-175-94/h67-68,77-93,96-116,127-130,207-215H,22-66,69-76H2,1-21H3,(H2,163,231)(H,168,175)(H,169,176)(H,172,237)(H,173,238)(H,174,255)(H,177,217)(H,178,232)(H,179,245)(H,180,250)(H,181,256)(H,182,218)(H,183,216)(H,184,220)(H,185,219)(H,186,234)(H,187,249)(H,188,252)(H,189,254)(H,190,257)(H,191,251)(H,192,235)(H,193,241)(H,194,239)(H,195,240)(H,196,242)(H,197,246)(H,198,258)(H,199,233)(H,200,247)(H,201,248)(H,202,236)(H,203,244)(H,204,243)(H,205,253)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,260,261)(H4,164,165,170)(H4,166,167,171)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,127-,128-,129-,130-/m0/s1
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| InChIKey |
WXARPUMZGIXGKS-CZVJXMOHSA-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