General Information of the Compound
| Compound ID |
CP0637857
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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,28R)-1-amino-27-((S)-2-carbamoylpyrrolidine-1-carbonyl)-12-(2-carboxyethyl)-28-hydroxy-9,15,21-tris((R)-1-hydroxyethyl)-1-imino-7,10,13,16,19,22,25-heptaoxo-2,8,11,14,17,20,23,26-octaazanonacosan-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 |
C163H276N42O55
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| Molecular Weight |
3704.24
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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](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(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/C163H276N42O55/c1-79(2)64-104(188-136(234)87(15)177-133(231)86(14)180-156(254)128(92(20)211)203-152(250)113(77-208)197-148(246)108(68-83(9)10)192-142(240)101(53-58-124(226)227)185-151(249)112(76-207)195-134(232)85(13)176-117(216)55-50-103(161(259)260)182-116(215)48-38-36-34-32-30-28-26-24-25-27-29-31-33-35-37-39-49-121(220)221)138(236)172-72-118(217)181-97(44-40-60-170-162(165)166)139(237)190-107(67-82(7)8)147(245)196-111(75-206)150(248)179-88(16)135(233)183-99(51-56-122(222)223)140(238)191-106(66-81(5)6)146(244)193-109(70-96-71-169-78-175-96)149(247)184-100(52-57-123(224)225)141(239)189-105(65-80(3)4)145(243)178-89(17)137(235)200-129(93(21)212)158(256)194-110(69-84(11)12)159(257)205-63-43-47-115(205)153(251)186-98(45-41-61-171-163(167)168)143(241)202-130(94(22)213)157(255)187-102(54-59-125(228)229)144(242)201-127(91(19)210)155(253)174-73-119(218)198-126(90(18)209)154(252)173-74-120(219)199-131(95(23)214)160(258)204-62-42-46-114(204)132(164)230/h71,78-95,97-115,126-131,206-214H,24-70,72-77H2,1-23H3,(H2,164,230)(H,169,175)(H,172,236)(H,173,252)(H,174,253)(H,176,216)(H,177,231)(H,178,243)(H,179,248)(H,180,254)(H,181,217)(H,182,215)(H,183,233)(H,184,247)(H,185,249)(H,186,251)(H,187,255)(H,188,234)(H,189,239)(H,190,237)(H,191,238)(H,192,240)(H,193,244)(H,194,256)(H,195,232)(H,196,245)(H,197,246)(H,198,218)(H,199,219)(H,200,235)(H,201,242)(H,202,241)(H,203,250)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,259,260)(H4,165,166,170)(H4,167,168,171)/t85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,126-,127-,128-,129-,130-,131-/m0/s1
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| InChIKey |
VZPGWCDOAAFQTA-HBFQFPOESA-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