General Information of the Compound
| Compound ID |
CP0634601
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S,39S,42S,45S,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)-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxobutan-2-ylamino)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-12-(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 |
C161H266N42O54
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| Molecular Weight |
3654.139
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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)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)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](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](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](CO)C(=O)N1CCC[C@H]1C(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/C161H266N42O54/c1-80(2)62-103(189-135(232)87(13)176-132(229)86(12)179-154(251)128(91(17)210)201-151(248)113(77-207)197-146(243)104(63-81(3)4)182-120(217)71-172-139(236)111(75-205)195-133(230)85(11)175-118(215)54-50-102(159(256)257)181-117(214)44-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-45-123(220)221)137(234)170-70-119(216)180-97(40-36-58-168-160(163)164)140(237)191-107(66-84(9)10)148(245)196-112(76-206)150(247)178-88(14)134(231)185-99(51-55-124(222)223)141(238)192-106(65-83(7)8)147(244)193-108(68-95-69-167-79-174-95)149(246)186-100(52-56-125(224)225)142(239)190-105(64-82(5)6)145(242)177-89(15)136(233)198-129(92(18)211)156(253)194-109(67-94-46-48-96(213)49-47-94)157(254)203-61-39-43-116(203)152(249)187-98(41-37-59-169-161(165)166)143(240)200-130(93(19)212)155(252)188-101(53-57-126(226)227)144(241)199-127(90(16)209)153(250)173-73-121(218)183-110(74-204)138(235)171-72-122(219)184-114(78-208)158(255)202-60-38-42-115(202)131(162)228/h46-49,69,79-93,97-116,127-130,204-213H,20-45,50-68,70-78H2,1-19H3,(H2,162,228)(H,167,174)(H,170,234)(H,171,235)(H,172,236)(H,173,250)(H,175,215)(H,176,229)(H,177,242)(H,178,247)(H,179,251)(H,180,216)(H,181,214)(H,182,217)(H,183,218)(H,184,219)(H,185,231)(H,186,246)(H,187,249)(H,188,252)(H,189,232)(H,190,239)(H,191,237)(H,192,238)(H,193,244)(H,194,253)(H,195,230)(H,196,245)(H,197,243)(H,198,233)(H,199,241)(H,200,240)(H,201,248)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,256,257)(H4,163,164,168)(H4,165,166,169)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,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 |
QELHXZVXMWGTPU-KUVZEKDXSA-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