General Information of the Compound
| Compound ID |
CP0478155
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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]-3-sulfanylpropanoyl]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 |
C150H220N44O48S2
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| Molecular Weight |
3471.804
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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](CS)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)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/C150H220N44O48S2/c1-70(2)50-94(131(225)174-93(45-49-244-9)130(224)181-100(57-112(156)207)140(234)193-118(73(6)199)121(157)215)176-134(228)99(55-80-61-165-86-27-17-16-26-84(80)86)180-129(223)92(41-44-111(155)206)175-146(240)117(71(3)4)192-138(232)97(51-76-22-12-10-13-23-76)179-135(229)101(58-114(209)210)182-128(222)91(40-43-110(154)205)169-122(216)72(5)168-125(219)88(29-20-47-163-149(158)159)170-126(220)89(30-21-48-164-150(160)161)172-143(237)106(66-197)188-137(231)103(60-116(213)214)184-145(239)108(68-243)190-133(227)96(54-79-33-37-83(203)38-34-79)177-127(221)87(28-18-19-46-151)171-142(236)105(65-196)187-132(226)95(53-78-31-35-82(202)36-32-78)178-136(230)102(59-115(211)212)183-144(238)107(67-198)189-148(242)120(75(8)201)194-139(233)98(52-77-24-14-11-15-25-77)185-147(241)119(74(7)200)191-113(208)63-166-124(218)90(39-42-109(153)204)173-141(235)104(64-195)186-123(217)85(152)56-81-62-162-69-167-81/h10-17,22-27,31-38,61-62,69-75,85,87-108,117-120,165,195-203,243H,18-21,28-30,39-60,63-68,151-152H2,1-9H3,(H2,153,204)(H2,154,205)(H2,155,206)(H2,156,207)(H2,157,215)(H,162,167)(H,166,218)(H,168,219)(H,169,216)(H,170,220)(H,171,236)(H,172,237)(H,173,235)(H,174,225)(H,175,240)(H,176,228)(H,177,221)(H,178,230)(H,179,229)(H,180,223)(H,181,224)(H,182,222)(H,183,238)(H,184,239)(H,185,241)(H,186,217)(H,187,226)(H,188,231)(H,189,242)(H,190,227)(H,191,208)(H,192,232)(H,193,234)(H,194,233)(H,209,210)(H,211,212)(H,213,214)(H4,158,159,163)(H4,160,161,164)/t72-,73+,74+,75+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,117-,118-,119-,120-/m0/s1
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| InChIKey |
KVIWNLJOYKTJEH-OUNHMDOCSA-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