General Information of the Compound
| Compound ID |
CP0493238
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-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-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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]-3-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]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
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| Structure |
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| Formula |
C160H234N42O50S2
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| Molecular Weight |
3610.01
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| Canonical SMILES |
CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)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)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C160H234N42O50S2/c1-13-14-15-26-53-202-123(217)67-117(159(202)252)254-75-116(155(248)178-96(35-27-52-171-160(168)169)135(228)175-80(8)132(225)176-98(45-48-119(164)213)137(230)189-109(64-124(218)219)145(238)186-105(57-84-28-18-16-19-29-84)148(241)199-127(79(6)7)156(249)181-99(46-49-120(165)214)138(231)187-107(61-88-68-172-94-33-23-22-32-92(88)94)144(237)183-101(55-77(2)3)140(233)180-100(50-54-253-12)139(232)188-108(63-121(166)215)150(243)200-128(81(9)207)131(167)224)197-154(247)114(73-205)195-147(240)111(66-126(222)223)190-141(234)102(56-78(4)5)182-142(235)103(59-86-36-40-90(210)41-37-86)184-136(229)95(34-24-25-51-161)177-152(245)113(72-204)194-143(236)104(60-87-38-42-91(211)43-39-87)185-146(239)110(65-125(220)221)191-153(246)115(74-206)196-158(251)130(83(11)209)201-149(242)106(58-85-30-20-17-21-31-85)192-157(250)129(82(10)208)198-122(216)70-173-134(227)97(44-47-118(163)212)179-151(244)112(71-203)193-133(226)93(162)62-89-69-170-76-174-89/h16-23,28-33,36-43,68-69,76-83,93,95-117,127-130,172,203-211H,13-15,24-27,34-35,44-67,70-75,161-162H2,1-12H3,(H2,163,212)(H2,164,213)(H2,165,214)(H2,166,215)(H2,167,224)(H,170,174)(H,173,227)(H,175,228)(H,176,225)(H,177,245)(H,178,248)(H,179,244)(H,180,233)(H,181,249)(H,182,235)(H,183,237)(H,184,229)(H,185,239)(H,186,238)(H,187,231)(H,188,232)(H,189,230)(H,190,234)(H,191,246)(H,192,250)(H,193,226)(H,194,236)(H,195,240)(H,196,251)(H,197,247)(H,198,216)(H,199,241)(H,200,243)(H,201,242)(H,218,219)(H,220,221)(H,222,223)(H4,168,169,171)/t80-,81+,82+,83+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117?,127-,128-,129-,130-/m0/s1
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| InChIKey |
BASIWOBFFSGGHS-LIIMFIMRSA-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