General Information of the Compound
| Compound ID |
CP0453766
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C156H227N45O48S
|
||||||||||||||||||
| Molecular Weight |
3532.866
|
||||||||||||||||||
| 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](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)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](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C156H227N45O48S/c1-74(2)52-99(136(230)182-98(47-51-250-11)135(229)191-107(61-118(161)213)147(241)200-124(78(8)205)127(162)221)185-140(234)105(58-85-65-171-91-29-19-18-28-90(85)91)189-134(228)97(43-46-117(160)212)183-151(245)123(76(5)6)199-145(239)103(54-81-24-14-12-15-25-81)188-142(236)108(62-120(215)216)192-133(227)96(42-45-116(159)211)177-128(222)77(7)175-130(224)93(31-22-49-169-155(163)164)178-131(225)94(32-23-50-170-156(165)166)179-141(235)106(59-86-66-167-72-173-86)190-144(238)109(63-121(217)218)193-137(231)100(53-75(3)4)184-138(232)101(56-83-33-37-88(208)38-34-83)186-132(226)92(30-20-21-48-157)180-149(243)113(70-203)196-139(233)102(57-84-35-39-89(209)40-36-84)187-143(237)110(64-122(219)220)194-150(244)114(71-204)197-153(247)126(80(10)207)201-146(240)104(55-82-26-16-13-17-27-82)195-152(246)125(79(9)206)198-119(214)68-172-129(223)95(41-44-115(158)210)181-148(242)112(69-202)176-111(154(248)249)60-87-67-168-73-174-87/h12-19,24-29,33-40,65-67,72-80,92-114,123-126,171,176,202-209H,20-23,30-32,41-64,68-71,157H2,1-11H3,(H2,158,210)(H2,159,211)(H2,160,212)(H2,161,213)(H2,162,221)(H,167,173)(H,168,174)(H,172,223)(H,175,224)(H,177,222)(H,178,225)(H,179,235)(H,180,243)(H,181,242)(H,182,230)(H,183,245)(H,184,232)(H,185,234)(H,186,226)(H,187,237)(H,188,236)(H,189,228)(H,190,238)(H,191,229)(H,192,227)(H,193,231)(H,194,244)(H,195,246)(H,196,233)(H,197,247)(H,198,214)(H,199,239)(H,200,241)(H,201,240)(H,215,216)(H,217,218)(H,219,220)(H,248,249)(H4,163,164,169)(H4,165,166,170)/t77-,78+,79+,80+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,126-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GXENINBGBQDWTM-GXBQSFKZSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor