General Information of the Compound
| Compound ID |
CP0900161
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| Compound Name |
(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S,36S,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)-57-(2-amino-2-methylpropanamido)-33-(2-amino-2-oxoethyl)-15-(4-aminobutyl)-48-benzyl-27-sec-butyl-39-(2-carboxyethyl)-21,42-bis(carboxymethyl)-6-(3-guanidinopropyl)-30-((R)-1-hydroxyethyl)-45,51-bis(hydroxymethyl)-24,36-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 |
C145H227N39O46
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| Molecular Weight |
3252.638
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)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)C(C)(C)N)[C@@H](C)O)[C@@H](C)CC)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
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| InChI |
InChI=1S/C145H227N39O46/c1-19-71(10)112(138(225)166-86(44-46-102(148)189)125(212)183-115(76(15)187)141(228)163-83(117(151)204)41-30-32-48-146)180-133(220)90(53-70(8)9)168-129(216)93(56-80-63-156-82-40-29-28-39-81(80)82)171-130(217)94(57-103(149)190)177-139(226)113(72(11)20-2)181-134(221)92(55-79-37-26-23-27-38-79)169-132(219)99(62-111(202)203)174-123(210)85(43-34-50-155-144(152)153)164-119(206)75(14)159-118(205)74(13)160-122(209)84(42-31-33-49-147)161-105(192)64-157-120(207)96(59-108(196)197)173-127(214)89(52-69(6)7)176-140(227)114(73(12)21-3)182-142(229)116(77(16)188)184-135(222)95(58-104(150)191)172-126(213)88(51-68(4)5)167-124(211)87(45-47-107(194)195)165-131(218)98(61-110(200)201)175-137(224)101(67-186)178-128(215)91(54-78-35-24-22-25-36-78)170-136(223)100(66-185)162-106(193)65-158-121(208)97(60-109(198)199)179-143(230)145(17,18)154/h22-29,35-40,63,68-77,83-101,112-116,156,185-188H,19-21,30-34,41-62,64-67,146-147,154H2,1-18H3,(H2,148,189)(H2,149,190)(H2,150,191)(H2,151,204)(H,157,207)(H,158,208)(H,159,205)(H,160,209)(H,161,192)(H,162,193)(H,163,228)(H,164,206)(H,165,218)(H,166,225)(H,167,211)(H,168,216)(H,169,219)(H,170,223)(H,171,217)(H,172,213)(H,173,214)(H,174,210)(H,175,224)(H,176,227)(H,177,226)(H,178,215)(H,179,230)(H,180,220)(H,181,221)(H,182,229)(H,183,212)(H,184,222)(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H4,152,153,155)/t71-,72-,73-,74-,75-,76+,77+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,112-,113-,114-,115-,116-/m0/s1
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| InChIKey |
ZXWBNCFJLOYYKN-BXYXAJIFSA-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