General Information of the Compound
| Compound ID |
CP0570353
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(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)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]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]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C151H228N44O49S
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| Molecular Weight |
3475.811
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| Canonical SMILES |
CC[C@H](C)[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](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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(C)O)C(N)=O
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| InChI |
InChI=1S/C151H228N44O49S/c1-14-72(8)118(147(242)176-92(41-44-113(209)210)130(225)181-99(55-80-62-166-86-27-19-18-26-84(80)86)135(230)178-94(50-69(2)3)132(227)175-93(45-49-245-13)131(226)182-101(58-111(157)207)141(236)194-119(74(10)199)122(158)217)193-139(234)97(52-77-24-16-15-17-25-77)180-137(232)102(59-114(211)212)183-129(224)91(40-43-109(155)205)170-123(218)73(9)169-126(221)88(29-22-47-164-150(159)160)171-127(222)89(30-23-48-165-151(161)162)173-144(239)106(66-197)189-138(233)103(60-115(213)214)184-133(228)95(51-70(4)5)177-134(229)96(53-78-31-35-82(202)36-32-78)179-128(223)87(28-20-21-46-152)172-145(240)107(67-198)190-146(241)117(71(6)7)192-142(237)104(61-116(215)216)185-136(231)100(57-110(156)206)187-149(244)121(76(12)201)195-140(235)98(54-79-33-37-83(203)38-34-79)186-148(243)120(75(11)200)191-112(208)64-167-125(220)90(39-42-108(154)204)174-143(238)105(65-196)188-124(219)85(153)56-81-63-163-68-168-81/h15-19,24-27,31-38,62-63,68-76,85,87-107,117-121,166,196-203H,14,20-23,28-30,39-61,64-67,152-153H2,1-13H3,(H2,154,204)(H2,155,205)(H2,156,206)(H2,157,207)(H2,158,217)(H,163,168)(H,167,220)(H,169,221)(H,170,218)(H,171,222)(H,172,240)(H,173,239)(H,174,238)(H,175,227)(H,176,242)(H,177,229)(H,178,230)(H,179,223)(H,180,232)(H,181,225)(H,182,226)(H,183,224)(H,184,228)(H,185,231)(H,186,243)(H,187,244)(H,188,219)(H,189,233)(H,190,241)(H,191,208)(H,192,237)(H,193,234)(H,194,236)(H,195,235)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,159,160,164)(H4,161,162,165)/t72-,73-,74?,75+,76+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
VXXNAENWNFWSRP-RZHZFINKSA-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