General Information of the Compound
Compound ID
CP0868688
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
Molecular Weight
2973.278
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
Physicochemical Property
logP
-12.56596
Rotatable Bonds
96
Heavy Atom Count
210
Polar Areas
1275.22
Hydrogen Bond Donor Count
46
Hydrogen Bond Acceptor Count
42
Complexity
210

"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).

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ChEMBL ID
CHEMBL4876736
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT07543, Gastric inhibitory polypeptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02242, Gastric inhibitory polypeptide receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01473, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 12.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT06074, Glucagon receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 23.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01356, Glucagon-like peptide 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05454, Glucagon-like peptide 1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS