General Information of the Compound
| Compound ID |
CP0526240
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| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C155H233N41O47
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| Molecular Weight |
3422.809
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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](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)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/C155H233N41O47/c1-18-79(12)124(152(241)178-96-39-28-30-54-163-114(205)63-107(133(222)168-68-115(206)173-94(40-31-55-164-155(160)161)131(220)166-67-113(159)204)187-150(239)122(77(8)9)193-142(231)102(57-75(4)5)181-141(230)106(184-136(96)225)61-88-65-165-93-37-26-25-36-91(88)93)195-143(232)104(58-85-32-21-19-22-33-85)182-137(226)99(47-51-118(210)211)176-135(224)95(38-27-29-53-156)174-128(217)81(14)170-127(216)80(13)172-134(223)98(45-49-112(158)203)179-149(238)121(76(6)7)192-138(227)100(48-52-119(212)213)177-139(228)101(56-74(2)3)180-140(229)103(60-87-41-43-90(202)44-42-87)183-146(235)109(70-197)188-148(237)111(72-199)189-151(240)123(78(10)11)194-145(234)108(64-120(214)215)185-147(236)110(71-198)190-154(243)126(84(17)201)196-144(233)105(59-86-34-23-20-24-35-86)186-153(242)125(83(16)200)191-116(207)69-167-132(221)97(46-50-117(208)209)175-129(218)82(15)171-130(219)92(157)62-89-66-162-73-169-89/h19-26,32-37,41-44,65-66,73-84,92,94-111,121-126,165,197-202H,18,27-31,38-40,45-64,67-72,156-157H2,1-17H3,(H2,158,203)(H2,159,204)(H,162,169)(H,163,205)(H,166,220)(H,167,221)(H,168,222)(H,170,216)(H,171,219)(H,172,223)(H,173,206)(H,174,217)(H,175,218)(H,176,224)(H,177,228)(H,178,241)(H,179,238)(H,180,229)(H,181,230)(H,182,226)(H,183,235)(H,184,225)(H,185,236)(H,186,242)(H,187,239)(H,188,237)(H,189,240)(H,190,243)(H,191,207)(H,192,227)(H,193,231)(H,194,234)(H,195,232)(H,196,233)(H,208,209)(H,210,211)(H,212,213)(H,214,215)(H4,160,161,164)/t79-,80-,81-,82-,83+,84+,92-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,121-,122-,123-,124-,125-,126-/m0/s1
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| InChIKey |
JKNQFWWJKXKZQC-GSSLKPMLSA-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