General Information of the Compound
| Compound ID |
CP0417163
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| Compound Name |
(4S)-5-[[(2S)-1-[[(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]-1-oxopropan-2-yl]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 |
C152H224N42O48
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| Molecular Weight |
3407.71
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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](C)NC(=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/C152H224N42O48/c1-13-75(6)121(149(240)179-94-37-24-27-52-160-112(203)61-104(131(222)166-67-114(205)172-91(38-28-54-162-152(157)158)129(220)164-66-111(156)202)187-148(239)120(74(4)5)192-142(233)99(55-73(2)3)180-139(230)103(183-135(94)226)59-85-64-163-90-34-21-20-33-88(85)90)193-143(234)101(56-82-29-16-14-17-30-82)181-137(228)98(46-50-118(211)212)177-134(225)92(35-22-25-51-153)173-125(216)77(8)168-124(215)76(7)170-132(223)96(43-47-110(155)201)175-127(218)79(10)171-133(224)97(45-49-117(209)210)178-140(231)105-62-113(204)161-53-26-23-36-93(136(227)188-108(70-196)147(238)189-107(69-195)145(236)182-100(138(229)184-105)58-84-39-41-87(200)42-40-84)176-141(232)106(63-119(213)214)185-146(237)109(71-197)190-151(242)123(81(12)199)194-144(235)102(57-83-31-18-15-19-32-83)186-150(241)122(80(11)198)191-115(206)68-165-130(221)95(44-48-116(207)208)174-126(217)78(9)169-128(219)89(154)60-86-65-159-72-167-86/h14-21,29-34,39-42,64-65,72-81,89,91-109,120-123,163,195-200H,13,22-28,35-38,43-63,66-71,153-154H2,1-12H3,(H2,155,201)(H2,156,202)(H,159,167)(H,160,203)(H,161,204)(H,164,220)(H,165,221)(H,166,222)(H,168,215)(H,169,219)(H,170,223)(H,171,224)(H,172,205)(H,173,216)(H,174,217)(H,175,218)(H,176,232)(H,177,225)(H,178,231)(H,179,240)(H,180,230)(H,181,228)(H,182,236)(H,183,226)(H,184,229)(H,185,237)(H,186,241)(H,187,239)(H,188,227)(H,189,238)(H,190,242)(H,191,206)(H,192,233)(H,193,234)(H,194,235)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H4,157,158,162)/t75-,76-,77-,78-,79-,80+,81+,89-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-,121-,122-,123-/m0/s1
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| InChIKey |
GTTVPRVXWNXVCF-SVALDQNESA-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: PT06275, Glucagon-like peptide 1 receptor
Protein ID: PT01356, Glucagon-like peptide 1 receptor