General Information of the Compound
| Compound ID |
CP0636701
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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)-24-(4-aminobutyl)-12,48-bis(2-carboxyethyl)-3-((S)-1-((S)-1-((2S,3R)-1-((S)-1-((S)-2-((2S,5S,11S,17S,20S,23S,26S)-1,30-diamino-20-(2-carboxyethyl)-2-(4-hydroxybenzyl)-17,23-bis((R)-1-hydroxyethyl)-5,11-bis(hydroxymethyl)-1,4,7,10,13,16,19,22,25-nonaoxo-3,6,9,12,15,18,21,24-octaazatriacontan-26-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)-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 |
C168H272N38O57
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| Molecular Weight |
3736.233
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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](CCCCN)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](CCCCN)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
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| InChI |
InChI=1S/C168H272N38O57/c1-85(2)67-112(192-143(237)92(13)178-140(234)91(12)181-164(258)136(96(17)213)205-161(255)123(83-211)201-156(250)116(71-89(9)10)196-150(244)108(57-62-133(229)230)188-160(254)122(82-210)199-141(235)90(11)177-126(219)59-54-110(168(262)263)183-125(218)44-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-45-130(223)224)145(239)173-76-127(220)182-104(41-36-38-64-169)147(241)194-115(70-88(7)8)155(249)200-121(81-209)158(252)180-93(14)142(236)186-106(55-60-131(225)226)148(242)195-114(69-87(5)6)154(248)197-117(74-101-75-172-84-176-101)157(251)187-107(56-61-132(227)228)149(243)193-113(68-86(3)4)153(247)179-94(15)144(238)202-137(97(18)214)166(260)198-118(73-100-48-52-103(217)53-49-100)167(261)206-66-40-43-124(206)162(256)189-105(42-37-39-65-170)151(245)204-138(98(19)215)165(259)190-109(58-63-134(231)232)152(246)203-135(95(16)212)163(257)175-78-129(222)184-119(79-207)146(240)174-77-128(221)185-120(80-208)159(253)191-111(139(171)233)72-99-46-50-102(216)51-47-99/h46-53,75,84-98,104-124,135-138,207-217H,20-45,54-74,76-83,169-170H2,1-19H3,(H2,171,233)(H,172,176)(H,173,239)(H,174,240)(H,175,257)(H,177,219)(H,178,234)(H,179,247)(H,180,252)(H,181,258)(H,182,220)(H,183,218)(H,184,222)(H,185,221)(H,186,236)(H,187,251)(H,188,254)(H,189,256)(H,190,259)(H,191,253)(H,192,237)(H,193,243)(H,194,241)(H,195,242)(H,196,244)(H,197,248)(H,198,260)(H,199,235)(H,200,249)(H,201,250)(H,202,238)(H,203,246)(H,204,245)(H,205,255)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H,262,263)/t90-,91-,92-,93-,94-,95+,96+,97+,98+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,135-,136-,137-,138-/m0/s1
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| InChIKey |
VAGFPILJLLZTKR-ISSCZAFUSA-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