General Information of the Compound
| Compound ID |
CP0417162
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| Compound Name |
(4S)-5-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,5S,8S,11S,19S)-11-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]-2-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-8-propan-2-yl-1,4,7,10,14-pentazacycloicos-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S,5S,8S,11S,19S)-19-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-2,5-bis(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C151H222N42O48
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| Molecular Weight |
3393.683
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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)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](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(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C151H222N42O48/c1-12-75(6)121(148(239)178-93-36-23-26-51-159-111(202)60-103(131(222)166-67-113(204)171-90(37-27-53-161-151(156)157)128(219)163-65-110(155)201)186-147(238)120(74(4)5)191-141(232)98(54-73(2)3)179-138(229)102(182-134(93)225)58-84-63-162-89-33-20-19-32-87(84)89)192-142(233)100(55-81-28-15-13-16-29-81)180-136(227)97(45-49-118(211)212)177-133(224)91(34-21-24-50-152)173-125(216)77(8)168-124(215)76(7)170-132(223)96(42-46-109(154)200)172-114(205)66-164-130(221)95(44-48-117(209)210)176-139(230)104-61-112(203)160-52-25-22-35-92(135(226)187-107(70-195)146(237)188-106(69-194)144(235)181-99(137(228)183-104)57-83-38-40-86(199)41-39-83)175-140(231)105(62-119(213)214)184-145(236)108(71-196)189-150(241)123(80(11)198)193-143(234)101(56-82-30-17-14-18-31-82)185-149(240)122(79(10)197)190-115(206)68-165-129(220)94(43-47-116(207)208)174-126(217)78(9)169-127(218)88(153)59-85-64-158-72-167-85/h13-20,28-33,38-41,63-64,72-80,88,90-108,120-123,162,194-199H,12,21-27,34-37,42-62,65-71,152-153H2,1-11H3,(H2,154,200)(H2,155,201)(H,158,167)(H,159,202)(H,160,203)(H,163,219)(H,164,221)(H,165,220)(H,166,222)(H,168,215)(H,169,218)(H,170,223)(H,171,204)(H,172,205)(H,173,216)(H,174,217)(H,175,231)(H,176,230)(H,177,224)(H,178,239)(H,179,229)(H,180,227)(H,181,235)(H,182,225)(H,183,228)(H,184,236)(H,185,240)(H,186,238)(H,187,226)(H,188,237)(H,189,241)(H,190,206)(H,191,232)(H,192,233)(H,193,234)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,156,157,161)/t75-,76-,77-,78-,79+,80+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,120-,121-,122-,123-/m0/s1
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| InChIKey |
GYVCTSITWIYTAL-OZIHTAMMSA-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: PT01356, Glucagon-like peptide 1 receptor