General Information of the Compound
| Compound ID |
CP0946931
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| Compound Name |
(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S,65S,70S)-11-((1H-indol-3-yl)methyl)-2-((2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-ylcarbamoyl)-14,26-bis(3-amino-3-oxopropyl)-50-(4-aminobutyl)-20-benzyl-56-((S)-3-carboxy-2-((S)-3-hydroxy-2-((2S,3R)-3-hydroxy-2-((S)-2-hydroxy-3-phenylpropanamido)butanamido)propanamido)propanamido)-23,41-bis(carboxymethyl)-32,35-bis(3-guanidinopropyl)-47-(4-hydroxybenzyl)-38,53-bis(hydroxymethyl)-8,44-diisobutyl-17-isopropyl-29-methyl-5-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,62,67,72-henicosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,61,66,71-henicosaazaheptaoctacontane-1,65,70-tricarboxylic acid
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| Formula |
C156H241N37O48S
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| Molecular Weight |
3434.922
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
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| InChI |
InChI=1S/C156H241N37O48S/c1-12-13-14-15-16-17-18-19-20-21-22-23-30-49-120(204)170-103(154(240)241)57-61-121(205)171-102(153(238)239)56-60-119(203)165-64-36-34-46-96(174-142(227)109(74-122(206)207)187-149(234)115(81-196)190-152(237)128(87(10)198)193-150(235)116(200)72-89-41-28-25-29-42-89)134(219)188-113(79-194)147(232)175-95(45-33-35-63-157)133(218)181-106(71-90-50-52-92(199)53-51-90)140(225)179-105(69-83(4)5)139(224)186-111(76-124(210)211)144(229)189-114(80-195)148(233)176-98(48-38-66-167-156(163)164)132(217)173-97(47-37-65-166-155(161)162)131(216)169-85(8)130(215)172-99(54-58-117(158)201)135(220)184-110(75-123(208)209)143(228)182-107(70-88-39-26-24-27-40-88)145(230)191-126(84(6)7)151(236)178-100(55-59-118(159)202)136(221)183-108(73-91-78-168-94-44-32-31-43-93(91)94)141(226)180-104(68-82(2)3)138(223)177-101(62-67-242-11)137(222)185-112(77-125(212)213)146(231)192-127(86(9)197)129(160)214/h24-29,31-32,39-44,50-53,78,82-87,95-116,126-128,168,194-200H,12-23,30,33-38,45-49,54-77,79-81,157H2,1-11H3,(H2,158,201)(H2,159,202)(H2,160,214)(H,165,203)(H,169,216)(H,170,204)(H,171,205)(H,172,215)(H,173,217)(H,174,227)(H,175,232)(H,176,233)(H,177,223)(H,178,236)(H,179,225)(H,180,226)(H,181,218)(H,182,228)(H,183,221)(H,184,220)(H,185,222)(H,186,224)(H,187,234)(H,188,219)(H,189,229)(H,190,237)(H,191,230)(H,192,231)(H,193,235)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,238,239)(H,240,241)(H4,161,162,166)(H4,163,164,167)/t85-,86+,87+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,126-,127-,128-/m0/s1
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| InChIKey |
QVSVLRYVPXFJOT-ATDSOETASA-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: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT07543, 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