General Information of the Compound
| Compound ID |
CP0492990
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(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]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C153H224N40O49S
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| Molecular Weight |
3439.773
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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](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=O)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](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)N[C@@H](Cc1cnc[nH]1)C(O)=O)[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/C153H224N40O49S/c1-73(2)54-98(135(224)175-97(49-53-243-12)134(223)183-105(62-115(158)204)145(234)192-122(78(9)197)125(159)214)178-139(228)104(60-85-66-164-90-31-20-19-30-89(85)90)182-133(222)95(44-47-114(157)203)176-149(238)121(75(5)6)191-143(232)102(56-81-26-15-13-16-27-81)181-141(230)107(64-119(210)211)184-130(219)91(32-21-23-50-154)170-127(216)77(8)167-126(215)76(7)168-129(218)93(34-25-52-163-153(160)161)171-132(221)96(45-48-117(206)207)174-140(229)106(63-118(208)209)185-136(225)99(55-74(3)4)177-137(226)100(58-83-35-39-87(200)40-36-83)179-131(220)92(33-22-24-51-155)172-147(236)111(70-195)188-138(227)101(59-84-37-41-88(201)42-38-84)180-142(231)108(65-120(212)213)186-148(237)112(71-196)189-151(240)124(80(11)199)193-144(233)103(57-82-28-17-14-18-29-82)187-150(239)123(79(10)198)190-116(205)68-165-128(217)94(43-46-113(156)202)173-146(235)110(69-194)169-109(152(241)242)61-86-67-162-72-166-86/h13-20,26-31,35-42,66-67,72-80,91-112,121-124,164,169,194-201H,21-25,32-34,43-65,68-71,154-155H2,1-12H3,(H2,156,202)(H2,157,203)(H2,158,204)(H2,159,214)(H,162,166)(H,165,217)(H,167,215)(H,168,218)(H,170,216)(H,171,221)(H,172,236)(H,173,235)(H,174,229)(H,175,224)(H,176,238)(H,177,226)(H,178,228)(H,179,220)(H,180,231)(H,181,230)(H,182,222)(H,183,223)(H,184,219)(H,185,225)(H,186,237)(H,187,239)(H,188,227)(H,189,240)(H,190,205)(H,191,232)(H,192,234)(H,193,233)(H,206,207)(H,208,209)(H,210,211)(H,212,213)(H,241,242)(H4,160,161,163)/t76-,77-,78+,79+,80+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,121-,122-,123-,124-/m0/s1
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| InChIKey |
LWLXSKWSSAVCLT-VQZSSYKQSA-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