General Information of the Compound
| Compound ID |
CP0636700
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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)-1-amino-28-((S)-2-carbamoylpyrrolidin-1-yl)-12-(2-carboxyethyl)-9,15-bis((R)-1-hydroxyethyl)-21,27-bis(hydroxymethyl)-1-imino-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26-octaazaoctacosan-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-triisobutyl-33,45-diisopropyl-15,36,54-trimethyl-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-nonadecaazaheptaheptacontane-1,59,77-tricarboxylic acid
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| Structure |
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| Formula |
C160H270N42O55
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| Molecular Weight |
3662.159
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C160H270N42O55/c1-77(2)61-100(190-151(249)123(82(11)12)195-132(230)87(18)176-153(251)126(89(20)209)200-148(246)109(74-206)194-152(250)124(83(13)14)196-140(238)97(50-55-121(223)224)183-147(245)108(73-205)192-130(228)84(15)173-114(213)52-47-99(158(256)257)178-113(212)45-35-33-31-29-27-25-23-24-26-28-30-32-34-36-46-118(217)218)134(232)169-68-115(214)177-93(41-37-57-167-159(162)163)136(234)187-103(64-80(7)8)144(242)193-107(72-204)146(244)175-85(16)131(229)181-95(48-53-119(219)220)137(235)188-102(63-79(5)6)143(241)189-104(66-92-67-166-76-172-92)145(243)182-96(49-54-120(221)222)138(236)186-101(62-78(3)4)142(240)174-86(17)133(231)197-127(90(21)210)155(253)191-105(65-81(9)10)156(254)202-60-40-44-112(202)149(247)184-94(42-38-58-168-160(164)165)139(237)199-128(91(22)211)154(252)185-98(51-56-122(225)226)141(239)198-125(88(19)208)150(248)171-70-116(215)179-106(71-203)135(233)170-69-117(216)180-110(75-207)157(255)201-59-39-43-111(201)129(161)227/h67,76-91,93-112,123-128,203-211H,23-66,68-75H2,1-22H3,(H2,161,227)(H,166,172)(H,169,232)(H,170,233)(H,171,248)(H,173,213)(H,174,240)(H,175,244)(H,176,251)(H,177,214)(H,178,212)(H,179,215)(H,180,216)(H,181,229)(H,182,243)(H,183,245)(H,184,247)(H,185,252)(H,186,236)(H,187,234)(H,188,235)(H,189,241)(H,190,249)(H,191,253)(H,192,228)(H,193,242)(H,194,250)(H,195,230)(H,196,238)(H,197,231)(H,198,239)(H,199,237)(H,200,246)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,256,257)(H4,162,163,167)(H4,164,165,168)/t84-,85-,86-,87-,88+,89+,90+,91+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
URBQPYJSCUJCIT-FLRIJTGUSA-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