General Information of the Compound
| Compound ID |
CP0492995
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]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]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(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]-8-(carboxymethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C155H224N42O50S
|
||||||||||||||||||
| Molecular Weight |
3507.808
|
||||||||||||||||||
| 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]1CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc2cnc[nH]2)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C155H224N42O50S/c1-73(2)54-98(135(227)179-97(49-53-248-11)134(226)187-105(62-116(159)209)145(237)197-125(79(10)203)153(246)247)182-139(231)104(60-84-66-168-89-29-19-18-28-88(84)89)186-133(225)95(43-47-115(158)208)180-149(241)122(75(5)6)195-143(235)102(56-80-24-14-12-15-25-80)185-141(233)107(64-120(214)215)188-132(224)94(42-46-114(157)207)173-126(218)76(7)171-128(220)91(31-22-51-166-154(160)161)174-129(221)92(32-23-52-167-155(162)163)175-131(223)96-44-48-117(210)165-50-21-20-30-90(130(222)183-100(58-82-33-37-86(204)38-34-82)137(229)181-99(55-74(3)4)136(228)189-106(63-119(212)213)140(232)178-96)176-147(239)111(70-199)192-138(230)101(59-83-35-39-87(205)40-36-83)184-142(234)108(65-121(216)217)190-148(240)112(71-200)193-151(243)124(78(9)202)196-144(236)103(57-81-26-16-13-17-27-81)191-150(242)123(77(8)201)194-118(211)68-169-127(219)93(41-45-113(156)206)177-146(238)110(69-198)172-109(152(244)245)61-85-67-164-72-170-85/h12-19,24-29,33-40,66-67,72-79,90-112,122-125,168,172,198-205H,20-23,30-32,41-65,68-71H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,170)(H,165,210)(H,169,219)(H,171,220)(H,173,218)(H,174,221)(H,175,223)(H,176,239)(H,177,238)(H,178,232)(H,179,227)(H,180,241)(H,181,229)(H,182,231)(H,183,222)(H,184,234)(H,185,233)(H,186,225)(H,187,226)(H,188,224)(H,189,228)(H,190,240)(H,191,242)(H,192,230)(H,193,243)(H,194,211)(H,195,235)(H,196,236)(H,197,237)(H,212,213)(H,214,215)(H,216,217)(H,244,245)(H,246,247)(H4,160,161,166)(H4,162,163,167)/t76-,77+,78+,79+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,122-,123-,124-,125-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YDCVIOIXKGYGMX-HMYWJLJYSA-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