General Information of the Compound
| Compound ID |
CP0453770
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| Compound Name |
(3S)-3-[[(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]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,5S,8S,11S,20S)-11-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]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]carbamoyl]-5-benzyl-2-(carboxymethyl)-3,6,9,14,21-pentaoxo-8-propan-2-yl-1,4,7,10,15-pentazacyclohenicos-20-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C154H225N41O49S
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| Molecular Weight |
3466.799
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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]1CCC(=O)NCCCC[C@H](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](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)N[C@@H](Cc2cnc[nH]2)C(O)=O)[C@@H](C)O)[C@@H](C)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)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C154H225N41O49S/c1-74(2)54-98(133(223)176-97(48-53-245-11)132(222)184-105(62-115(157)206)143(233)195-124(80(10)202)152(243)244)179-137(227)104(60-85-66-166-90-31-19-18-30-89(85)90)183-131(221)96-45-47-116(207)163-50-23-21-33-91(129(219)185-106(63-118(209)210)138(228)182-102(56-81-26-14-12-15-27-81)141(231)193-121(76(5)6)148(238)177-96)171-125(215)77(7)169-127(217)93(34-24-51-164-153(158)159)172-128(218)94(35-25-52-165-154(160)161)174-146(236)112(71-198)190-140(230)108(65-120(213)214)186-134(224)99(55-75(3)4)178-135(225)100(58-83-36-40-87(203)41-37-83)180-130(220)92(32-20-22-49-155)173-145(235)111(70-197)189-136(226)101(59-84-38-42-88(204)43-39-84)181-139(229)107(64-119(211)212)187-147(237)113(72-199)191-150(240)123(79(9)201)194-142(232)103(57-82-28-16-13-17-29-82)188-149(239)122(78(8)200)192-117(208)68-167-126(216)95(44-46-114(156)205)175-144(234)110(69-196)170-109(151(241)242)61-86-67-162-73-168-86/h12-19,26-31,36-43,66-67,73-80,91-113,121-124,166,170,196-204H,20-25,32-35,44-65,68-72,155H2,1-11H3,(H2,156,205)(H2,157,206)(H,162,168)(H,163,207)(H,167,216)(H,169,217)(H,171,215)(H,172,218)(H,173,235)(H,174,236)(H,175,234)(H,176,223)(H,177,238)(H,178,225)(H,179,227)(H,180,220)(H,181,229)(H,182,228)(H,183,221)(H,184,222)(H,185,219)(H,186,224)(H,187,237)(H,188,239)(H,189,226)(H,190,230)(H,191,240)(H,192,208)(H,193,231)(H,194,232)(H,195,233)(H,209,210)(H,211,212)(H,213,214)(H,241,242)(H,243,244)(H4,158,159,164)(H4,160,161,165)/t77-,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-,113-,121-,122-,123-,124-/m0/s1
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| InChIKey |
JRVJXCISOXBYRE-VDVNGBFJSA-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