General Information of the Compound
Compound ID |
CP0868688
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Compound Name |
(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S,48S,51S,54S,57S,60S)-12-((1H-indol-3-yl)methyl)-3-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-15,27-bis(3-amino-3-oxopropyl)-51-(4-aminobutyl)-21-benzyl-24,42-bis(carboxymethyl)-33,36-bis(3-guanidinopropyl)-60-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-3-phenylpropanamido)butanamido)propanamido)-48,57-bis(4-hydroxybenzyl)-39,54-bis(hydroxymethyl)-9,45-diisobutyl-18-isopropyl-30-methyl-6-(2-(methylthio)ethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-nonadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-nonadecaazadohexacontane-1,62-dioic acid
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Formula |
C133H194N34O42S
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Molecular Weight |
2973.278
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Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](O)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
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InChI |
InChI=1S/C133H194N34O42S/c1-64(2)49-85(116(194)150-84(44-48-210-10)115(193)159-94(59-104(184)185)125(203)166-106(68(8)171)108(137)186)153-120(198)90(55-74-60-144-78-28-18-17-27-77(74)78)157-114(192)83(41-43-100(136)177)151-130(208)105(66(5)6)165-124(202)89(51-70-23-13-11-14-24-70)156-121(199)91(56-101(178)179)158-113(191)82(40-42-99(135)176)146-109(187)67(7)145-110(188)80(30-21-46-142-132(138)139)147-111(189)81(31-22-47-143-133(140)141)149-127(205)96(62-169)163-123(201)93(58-103(182)183)160-117(195)86(50-65(3)4)152-118(196)87(52-72-32-36-75(173)37-33-72)154-112(190)79(29-19-20-45-134)148-126(204)95(61-168)162-119(197)88(53-73-34-38-76(174)39-35-73)155-122(200)92(57-102(180)181)161-128(206)97(63-170)164-131(209)107(69(9)172)167-129(207)98(175)54-71-25-15-12-16-26-71/h11-18,23-28,32-39,60,64-69,79-98,105-107,144,168-175H,19-22,29-31,40-59,61-63,134H2,1-10H3,(H2,135,176)(H2,136,177)(H2,137,186)(H,145,188)(H,146,187)(H,147,189)(H,148,204)(H,149,205)(H,150,194)(H,151,208)(H,152,196)(H,153,198)(H,154,190)(H,155,200)(H,156,199)(H,157,192)(H,158,191)(H,159,193)(H,160,195)(H,161,206)(H,162,197)(H,163,201)(H,164,209)(H,165,202)(H,166,203)(H,167,207)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H4,138,139,142)(H4,140,141,143)/t67-,68+,69+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-/m0/s1
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InChIKey |
ATMSTELHXVEGAU-HGUOCSJCSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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: PT07543, Gastric inhibitory polypeptide receptor
Protein ID: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT01473, Glucagon receptor
Protein ID: PT06074, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05454, Glucagon-like peptide 1 receptor