General Information of the Compound
| Compound ID |
CP0493621
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| Compound Name |
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(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-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-methylpropanoyl]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]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(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]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C153H222N36O49S
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| Molecular Weight |
3381.729
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)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(C)CN[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)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@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C153H222N36O49S/c1-15-76(6)122(149(232)166-80(10)129(212)174-107(62-88-68-161-93-33-23-22-32-92(88)93)141(224)176-101(56-74(2)3)137(220)173-100(52-55-239-14)136(219)180-108(64-116(158)199)146(229)189-125(83(13)194)153(237)238)187-144(227)105(58-84-28-18-16-19-29-84)178-135(218)99(47-51-119(203)204)171-132(215)94(34-24-26-53-154)168-128(211)79(9)164-127(210)78(8)165-131(214)97(45-49-115(157)198)170-134(217)98(46-50-118(201)202)172-142(225)109(65-120(205)206)181-138(221)102(57-75(4)5)175-139(222)103(60-86-36-40-90(195)41-37-86)177-133(216)95(35-25-27-54-155)169-147(230)112(71-190)184-140(223)104(61-87-38-42-91(196)43-39-87)179-143(226)110(66-121(207)208)182-148(231)113(72-191)185-151(234)124(82(12)193)188-145(228)106(59-85-30-20-17-21-31-85)183-150(233)123(81(11)192)186-117(200)70-162-130(213)96(44-48-114(156)197)167-126(209)77(7)67-160-111(152(235)236)63-89-69-159-73-163-89/h16-23,28-33,36-43,68-69,73-83,94-113,122-125,160-161,190-196H,15,24-27,34-35,44-67,70-72,154-155H2,1-14H3,(H2,156,197)(H2,157,198)(H2,158,199)(H,159,163)(H,162,213)(H,164,210)(H,165,214)(H,166,232)(H,167,209)(H,168,211)(H,169,230)(H,170,217)(H,171,215)(H,172,225)(H,173,220)(H,174,212)(H,175,222)(H,176,224)(H,177,216)(H,178,218)(H,179,226)(H,180,219)(H,181,221)(H,182,231)(H,183,233)(H,184,223)(H,185,234)(H,186,200)(H,187,227)(H,188,228)(H,189,229)(H,201,202)(H,203,204)(H,205,206)(H,207,208)(H,235,236)(H,237,238)/t76-,77?,78-,79-,80-,81+,82+,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-/m0/s1
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| InChIKey |
RUJAJUIMTSVLDB-MZTAAKPHSA-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