General Information of the Compound
| Compound ID |
CP0497241
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| 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,5S,8S,11S,20S)-20-[[(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]-2,5-bis(3-carbamimidamidopropyl)-8-methyl-3,6,9,17,21-pentaoxo-1,4,7,10,16-pentazacyclohenicosane-11-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C156H228N42O49S
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| Molecular Weight |
3507.852
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| 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]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)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
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| InChI |
InChI=1S/C156H228N42O49S/c1-75(2)56-100(136(227)180-99(50-55-248-11)135(226)188-107(64-117(160)209)146(237)198-126(81(10)204)154(246)247)183-140(231)106(62-86-68-169-91-31-19-18-30-90(86)91)187-134(225)97(45-48-116(159)208)181-150(241)123(77(5)6)196-144(235)104(58-82-26-14-12-15-27-82)186-142(233)109(66-121(214)215)189-131(222)92-33-21-23-52-166-118(210)49-46-98(133(224)176-95(35-25-54-168-156(163)164)130(221)175-94(34-24-53-167-155(161)162)129(220)172-78(7)127(218)174-92)179-141(232)108(65-120(212)213)190-137(228)101(57-76(3)4)182-138(229)102(60-84-36-40-88(205)41-37-84)184-132(223)93(32-20-22-51-157)177-148(239)113(72-200)193-139(230)103(61-85-38-42-89(206)43-39-85)185-143(234)110(67-122(216)217)191-149(240)114(73-201)194-152(243)125(80(9)203)197-145(236)105(59-83-28-16-13-17-29-83)192-151(242)124(79(8)202)195-119(211)70-170-128(219)96(44-47-115(158)207)178-147(238)112(71-199)173-111(153(244)245)63-87-69-165-74-171-87/h12-19,26-31,36-43,68-69,74-81,92-114,123-126,169,173,199-206H,20-25,32-35,44-67,70-73,157H2,1-11H3,(H2,158,207)(H2,159,208)(H2,160,209)(H,165,171)(H,166,210)(H,170,219)(H,172,220)(H,174,218)(H,175,221)(H,176,224)(H,177,239)(H,178,238)(H,179,232)(H,180,227)(H,181,241)(H,182,229)(H,183,231)(H,184,223)(H,185,234)(H,186,233)(H,187,225)(H,188,226)(H,189,222)(H,190,228)(H,191,240)(H,192,242)(H,193,230)(H,194,243)(H,195,211)(H,196,235)(H,197,236)(H,198,237)(H,212,213)(H,214,215)(H,216,217)(H,244,245)(H,246,247)(H4,161,162,167)(H4,163,164,168)/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-,123-,124-,125-,126-/m0/s1
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| InChIKey |
CZOVNCCNMHNQPN-YXJZVSHCSA-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