General Information of the Compound
| Compound ID |
CP0478162
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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-sulfanylpropanoyl]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-[[(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 |
C147H222N44O47S2
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| Molecular Weight |
3421.788
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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](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](CS)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)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C147H222N44O47S2/c1-68(2)48-91(128(221)171-90(43-47-240-11)127(220)178-97(55-109(153)203)137(230)190-115(72(8)196)118(154)211)173-131(224)96(53-78-59-162-83-29-19-18-28-81(78)83)177-126(219)89(39-42-108(152)202)172-143(236)114(70(5)6)189-135(228)94(50-75-24-14-12-15-25-75)176-132(225)98(56-111(205)206)179-125(218)88(38-41-107(151)201)166-119(212)71(7)165-122(215)85(31-22-45-160-146(155)156)167-123(216)86(32-23-46-161-147(157)158)169-140(233)103(64-194)185-134(227)100(58-113(209)210)180-129(222)92(49-69(3)4)174-142(235)105(66-239)187-124(217)84(30-20-21-44-148)168-139(232)102(63-193)184-130(223)93(52-77-33-35-80(199)36-34-77)175-133(226)99(57-112(207)208)181-141(234)104(65-195)186-145(238)117(74(10)198)191-136(229)95(51-76-26-16-13-17-27-76)182-144(237)116(73(9)197)188-110(204)61-163-121(214)87(37-40-106(150)200)170-138(231)101(62-192)183-120(213)82(149)54-79-60-159-67-164-79/h12-19,24-29,33-36,59-60,67-74,82,84-105,114-117,162,192-199,239H,20-23,30-32,37-58,61-66,148-149H2,1-11H3,(H2,150,200)(H2,151,201)(H2,152,202)(H2,153,203)(H2,154,211)(H,159,164)(H,163,214)(H,165,215)(H,166,212)(H,167,216)(H,168,232)(H,169,233)(H,170,231)(H,171,221)(H,172,236)(H,173,224)(H,174,235)(H,175,226)(H,176,225)(H,177,219)(H,178,220)(H,179,218)(H,180,222)(H,181,234)(H,182,237)(H,183,213)(H,184,223)(H,185,227)(H,186,238)(H,187,217)(H,188,204)(H,189,228)(H,190,230)(H,191,229)(H,205,206)(H,207,208)(H,209,210)(H4,155,156,160)(H4,157,158,161)/t71-,72+,73+,74+,82-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,114-,115-,116-,117-/m0/s1
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| InChIKey |
FSKQTMOQBQLUJM-DMZSRTOMSA-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