General Information of the Compound
| Compound ID |
CP0567238
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-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-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]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]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1-hexadecyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]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]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C173H261N45O50S2
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| Molecular Weight |
3835.39
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| Canonical SMILES |
CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](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)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=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)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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(N)=O)C1=O
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| InChI |
InChI=1S/C173H261N45O50S2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-35-65-218-135(233)79-129(171(218)268)270-87-128(167(264)195-110(56-59-131(177)229)149(246)205-121(76-136(234)235)157(254)202-117(69-95-38-27-25-28-39-95)160(257)215-139(91(6)7)168(265)197-111(57-60-132(178)230)150(247)203-119(73-99-80-188-105-43-32-31-42-103(99)105)156(253)199-113(67-89(2)3)152(249)196-112(61-66-269-11)151(248)204-120(75-133(179)231)162(259)216-140(92(8)223)143(180)240)213-148(245)108(46-37-64-187-173(183)184)191-146(243)107(45-36-63-186-172(181)182)193-165(262)126(85-221)211-159(256)123(78-138(238)239)206-153(250)114(68-90(4)5)198-154(251)115(71-97-47-51-101(226)52-48-97)200-147(244)106(44-33-34-62-174)192-164(261)125(84-220)210-155(252)116(72-98-49-53-102(227)54-50-98)201-158(255)122(77-137(236)237)207-166(263)127(86-222)212-170(267)142(94(10)225)217-161(258)118(70-96-40-29-26-30-41-96)208-169(266)141(93(9)224)214-134(232)82-189-145(242)109(55-58-130(176)228)194-163(260)124(83-219)209-144(241)104(175)74-100-81-185-88-190-100/h25-32,38-43,47-54,80-81,88-94,104,106-129,139-142,188,219-227H,12-24,33-37,44-46,55-79,82-87,174-175H2,1-11H3,(H2,176,228)(H2,177,229)(H2,178,230)(H2,179,231)(H2,180,240)(H,185,190)(H,189,242)(H,191,243)(H,192,261)(H,193,262)(H,194,260)(H,195,264)(H,196,249)(H,197,265)(H,198,251)(H,199,253)(H,200,244)(H,201,255)(H,202,254)(H,203,247)(H,204,248)(H,205,246)(H,206,250)(H,207,263)(H,208,266)(H,209,241)(H,210,252)(H,211,256)(H,212,267)(H,213,245)(H,214,232)(H,215,257)(H,216,259)(H,217,258)(H,234,235)(H,236,237)(H,238,239)(H4,181,182,186)(H4,183,184,187)/t92-,93-,94-,104+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129?,139+,140+,141+,142+/m1/s1
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| InChIKey |
LFLAZMADQSSHMW-IVGYGOIXSA-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