General Information of the Compound
| Compound ID |
CP0859603
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| Compound Name |
(2S,5S,8S,11S,20S,23S,26S,29S,32S,38S)-2-((3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-30-((1H-indol-3-yl)methyl)-1,49-diamino-27-(2-amino-2-oxoethyl)-39-(3-amino-3-oxopropyl)-21-benzyl-24,36-di-sec-butyl-45-carbamoyl-18-(carboxymethyl)-15-(3-guanidinopropyl)-42-((R)-1-hydroxyethyl)-6,33-diisobutyl-9,12-dimethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaazanonatetracontan-3-ylcarbamoyl)-38-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)acetamido)-29-benzyl-8-sec-butyl-17-butyl-20-(2-carboxyethyl)-23-(carboxymethyl)-11-((R)-1-hydroxyethyl)-26,32-bis(hydroxymethyl)-5-isobutyl-14-isopentyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane-1,39-dicarboxylic acid
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| Structure |
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| Formula |
C154H239N41O47
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| Molecular Weight |
3416.846
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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)NC(CCC(C)C)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)N[C@@H](CC(N)=O)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/C154H239N41O47/c1-20-24-41-92(175-133(222)96(48-50-116(205)206)177-142(231)106(63-118(209)210)187-148(237)110(71-197)190-138(227)100(56-84-36-27-25-28-37-84)182-147(236)109(70-196)172-115(204)69-167-130(219)105(62-117(207)208)171-114(203)68-166-129(218)89(156)59-87-67-163-72-168-87)131(220)176-94(46-45-73(5)6)134(223)195-125(83(19)199)153(242)193-123(79(15)23-4)151(240)188-98(54-75(9)10)137(226)186-108(65-120(213)214)144(233)184-103(60-112(158)201)140(229)179-97(53-74(7)8)136(225)170-80(16)127(216)169-81(17)128(217)174-93(44-35-52-164-154(161)162)132(221)185-107(64-119(211)212)143(232)181-101(57-85-38-29-26-30-39-85)146(235)192-122(78(14)22-3)150(239)189-104(61-113(159)202)141(230)183-102(58-86-66-165-90-42-32-31-40-88(86)90)139(228)180-99(55-76(11)12)145(234)191-121(77(13)21-2)149(238)178-95(47-49-111(157)200)135(224)194-124(82(18)198)152(241)173-91(126(160)215)43-33-34-51-155/h25-32,36-40,42,66-67,72-83,89,91-110,121-125,165,196-199H,20-24,33-35,41,43-65,68-71,155-156H2,1-19H3,(H2,157,200)(H2,158,201)(H2,159,202)(H2,160,215)(H,163,168)(H,166,218)(H,167,219)(H,169,216)(H,170,225)(H,171,203)(H,172,204)(H,173,241)(H,174,217)(H,175,222)(H,176,220)(H,177,231)(H,178,238)(H,179,229)(H,180,228)(H,181,232)(H,182,236)(H,183,230)(H,184,233)(H,185,221)(H,186,226)(H,187,237)(H,188,240)(H,189,239)(H,190,227)(H,191,234)(H,192,235)(H,193,242)(H,194,224)(H,195,223)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,161,162,164)/t77-,78-,79-,80+,81+,82+,83-,89+,91+,92?,93+,94?,95-,96+,97+,98+,99-,100+,101-,102+,103+,104-,105-,106+,107+,108+,109-,110+,121-,122-,123+,124-,125+/m1/s1
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| InChIKey |
VRGWXOPHLIHRAX-LRGFLOKHSA-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