General Information of the Compound
| Compound ID |
CP0372437
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| 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-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,21S)-21-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-9-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclohenicos-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C155H227N41O49S
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| Molecular Weight |
3480.826
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| Canonical SMILES |
CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=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](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
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| InChI |
InChI=1S/C155H227N41O49S/c1-75(2)56-100-135(225)178-99(50-55-246-11)133(223)173-93(134(224)196-125(81(10)203)153(244)245)33-21-23-52-164-117(208)49-46-98(132(222)185-106(139(229)181-100)62-86-67-167-91-31-19-18-30-90(86)91)179-149(239)122(77(5)6)194-143(233)104(58-82-26-14-12-15-27-82)184-140(230)107(64-119(210)211)186-131(221)97(45-48-116(158)207)172-126(216)78(7)170-128(218)94(34-24-53-165-154(159)160)174-129(219)95(35-25-54-166-155(161)162)176-147(237)113(72-199)191-142(232)109(66-121(214)215)187-136(226)101(57-76(3)4)180-137(227)102(60-84-36-40-88(204)41-37-84)182-130(220)92(32-20-22-51-156)175-146(236)112(71-198)190-138(228)103(61-85-38-42-89(205)43-39-85)183-141(231)108(65-120(212)213)188-148(238)114(73-200)192-151(241)124(80(9)202)195-144(234)105(59-83-28-16-13-17-29-83)189-150(240)123(79(8)201)193-118(209)69-168-127(217)96(44-47-115(157)206)177-145(235)111(70-197)171-110(152(242)243)63-87-68-163-74-169-87/h12-19,26-31,36-43,67-68,74-81,92-114,122-125,167,171,197-205H,20-25,32-35,44-66,69-73,156H2,1-11H3,(H2,157,206)(H2,158,207)(H,163,169)(H,164,208)(H,168,217)(H,170,218)(H,172,216)(H,173,223)(H,174,219)(H,175,236)(H,176,237)(H,177,235)(H,178,225)(H,179,239)(H,180,227)(H,181,229)(H,182,220)(H,183,231)(H,184,230)(H,185,222)(H,186,221)(H,187,226)(H,188,238)(H,189,240)(H,190,228)(H,191,232)(H,192,241)(H,193,209)(H,194,233)(H,195,234)(H,196,224)(H,210,211)(H,212,213)(H,214,215)(H,242,243)(H,244,245)(H4,159,160,165)(H4,161,162,166)/t78-,79+,80+,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,122-,123-,124-,125-/m0/s1
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| InChIKey |
QAGHYXCZWJWILQ-HOZPYTPWSA-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: PT01473, Glucagon receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor