General Information of the Compound
| Compound ID |
CP0457776
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,19S)-11-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-8-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C157H234N42O47
|
||||||||||||||||||
| Molecular Weight |
3461.846
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C157H234N42O47/c1-16-80(10)126(154(244)183-98-40-27-30-55-165-116(207)65-109(135(225)171-71-118(209)176-95(41-31-57-167-157(162)163)133(223)169-70-115(161)206)192-152(242)124(78(6)7)196-146(236)104(59-77(4)5)185-144(234)108(188-139(98)229)63-89-68-168-94-37-24-23-36-92(89)94)198-147(237)106(60-86-32-19-17-20-33-86)187-140(230)101(48-52-121(213)214)180-137(227)96(38-25-28-54-158)177-130(220)82(12)173-129(219)81(11)175-136(226)100(46-50-114(160)205)181-145(235)110-66-117(208)166-56-29-26-39-97(138(228)186-105(62-88-42-44-91(204)45-43-88)143(233)184-103(58-76(2)3)142(232)182-102(141(231)189-110)49-53-122(215)216)179-150(240)112(73-200)193-153(243)125(79(8)9)197-149(239)111(67-123(217)218)190-151(241)113(74-201)194-156(246)128(85(15)203)199-148(238)107(61-87-34-21-18-22-35-87)191-155(245)127(84(14)202)195-119(210)72-170-134(224)99(47-51-120(211)212)178-131(221)83(13)174-132(222)93(159)64-90-69-164-75-172-90/h17-24,32-37,42-45,68-69,75-85,93,95-113,124-128,168,200-204H,16,25-31,38-41,46-67,70-74,158-159H2,1-15H3,(H2,160,205)(H2,161,206)(H,164,172)(H,165,207)(H,166,208)(H,169,223)(H,170,224)(H,171,225)(H,173,219)(H,174,222)(H,175,226)(H,176,209)(H,177,220)(H,178,221)(H,179,240)(H,180,227)(H,181,235)(H,182,232)(H,183,244)(H,184,233)(H,185,234)(H,186,228)(H,187,230)(H,188,229)(H,189,231)(H,190,241)(H,191,245)(H,192,242)(H,193,243)(H,194,246)(H,195,210)(H,196,236)(H,197,239)(H,198,237)(H,199,238)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H4,162,163,167)/t80-,81-,82-,83-,84+,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,124-,125-,126-,127-,128-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
DXJFZUSVMFVPOO-ATVWSPHASA-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: PT01356, Glucagon-like peptide 1 receptor