General Information of the Compound
| Compound ID |
CP0866716
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| Compound Name |
(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,39S,42S,45S,48S,51S,57S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-((1H-indol-3-yl)methyl)-30-amino-8-(2-amino-2-oxoethyl)-20-(3-amino-3-oxopropyl)-5,17-di-sec-butyl-26-carbamoyl-23-((R)-1-hydroxyethyl)-14-isobutyl-3,6,9,12,15,18,21,24-octaoxo-1-phenyl-4,7,10,13,16,19,22,25-octaazatriacontan-2-ylcarbamoyl)-33-(2-amino-2-oxoethyl)-57-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-48-benzyl-27-sec-butyl-36-butyl-39-(2-carboxyethyl)-21,42-bis(carboxymethyl)-18-(cyclohexylmethyl)-6-(3-guanidinopropyl)-30-((R)-1-hydroxyethyl)-45,51-bis(hydroxymethyl)-15,24-diisobutyl-9,12-dimethyl-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontane-1,59-dioic acid
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| Structure |
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| Formula |
C156H241N41O47
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| Molecular Weight |
3442.884
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)[C@H](C)CC)[C@@H](C)CC)[C@H](C)CC)[C@@H](C)O
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| InChI |
InChI=1S/C156H241N41O47/c1-18-22-44-94(177-135(224)97(49-51-118(207)208)178-143(232)108(65-120(211)212)189-150(239)112(73-199)192-140(229)102(58-86-39-28-24-29-40-86)184-149(238)111(72-198)174-117(206)71-169-132(221)107(64-119(209)210)173-116(205)70-168-131(220)91(158)61-89-69-165-74-170-89)133(222)186-106(63-115(161)204)148(237)197-127(84(17)201)155(244)195-125(80(13)21-4)153(242)190-99(55-76(7)8)138(227)188-110(67-122(215)216)145(234)182-101(57-85-37-26-23-27-38-85)139(228)180-98(54-75(5)6)137(226)172-81(14)129(218)171-82(15)130(219)176-95(47-36-53-166-156(163)164)134(223)187-109(66-121(213)214)144(233)183-103(59-87-41-30-25-31-42-87)147(236)194-124(79(12)20-3)152(241)191-105(62-114(160)203)142(231)185-104(60-88-68-167-92-45-33-32-43-90(88)92)141(230)181-100(56-77(9)10)146(235)193-123(78(11)19-2)151(240)179-96(48-50-113(159)202)136(225)196-126(83(16)200)154(243)175-93(128(162)217)46-34-35-52-157/h24-25,28-33,39-43,45,68-69,74-85,91,93-112,123-127,167,198-201H,18-23,26-27,34-38,44,46-67,70-73,157-158H2,1-17H3,(H2,159,202)(H2,160,203)(H2,161,204)(H2,162,217)(H,165,170)(H,168,220)(H,169,221)(H,171,218)(H,172,226)(H,173,205)(H,174,206)(H,175,243)(H,176,219)(H,177,224)(H,178,232)(H,179,240)(H,180,228)(H,181,230)(H,182,234)(H,183,233)(H,184,238)(H,185,231)(H,186,222)(H,187,223)(H,188,227)(H,189,239)(H,190,242)(H,191,241)(H,192,229)(H,193,235)(H,194,236)(H,195,244)(H,196,225)(H,197,237)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,163,164,166)/t78-,79+,80-,81-,82-,83-,84-,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+/m1/s1
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| InChIKey |
GSADMQQYEQSUDU-NPUHAHJDSA-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: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor