General Information of the Compound
| Compound ID |
CP0566429
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| Compound Name |
(4S)-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-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-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-4-amino-1-[[2-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C180H277N55O59S
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| Molecular Weight |
4187.589
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C180H277N55O59S/c1-12-89(6)142(173(289)213-108(48-52-138(253)254)157(273)217-114(67-96-73-196-100-36-20-19-35-98(96)100)161(277)214-110(63-87(2)3)159(275)208-102(38-22-24-55-182)154(270)218-115(69-132(187)247)149(265)199-75-133(248)197-79-137(252)232-58-27-41-125(232)171(287)227-123(84-240)170(286)224-120(81-237)150(266)201-76-134(249)203-91(8)176(292)234-60-29-43-127(234)178(294)235-61-30-44-128(235)177(293)233-59-28-42-126(233)172(288)223-119(80-236)145(188)261)230-165(281)112(65-94-31-15-13-16-32-94)216-163(279)116(70-139(255)256)219-156(272)106(46-50-130(185)245)206-146(262)90(7)204-151(267)103(39-25-56-194-179(189)190)207-153(269)104(40-26-57-195-180(191)192)210-168(284)122(83-239)226-164(280)118(72-141(259)260)220-158(274)109(53-62-295-11)212-155(271)107(47-51-131(186)246)211-152(268)101(37-21-23-54-181)209-167(283)121(82-238)225-160(276)111(64-88(4)5)215-162(278)117(71-140(257)258)221-169(285)124(85-241)228-175(291)144(93(10)243)231-166(282)113(66-95-33-17-14-18-34-95)222-174(290)143(92(9)242)229-136(251)78-200-148(264)105(45-49-129(184)244)205-135(250)77-198-147(263)99(183)68-97-74-193-86-202-97/h13-20,31-36,73-74,86-93,99,101-128,142-144,196,236-243H,12,21-30,37-72,75-85,181-183H2,1-11H3,(H2,184,244)(H2,185,245)(H2,186,246)(H2,187,247)(H2,188,261)(H,193,202)(H,197,248)(H,198,263)(H,199,265)(H,200,264)(H,201,266)(H,203,249)(H,204,267)(H,205,250)(H,206,262)(H,207,269)(H,208,275)(H,209,283)(H,210,284)(H,211,268)(H,212,271)(H,213,289)(H,214,277)(H,215,278)(H,216,279)(H,217,273)(H,218,270)(H,219,272)(H,220,274)(H,221,285)(H,222,290)(H,223,288)(H,224,286)(H,225,276)(H,226,280)(H,227,287)(H,228,291)(H,229,251)(H,230,281)(H,231,282)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,189,190,194)(H4,191,192,195)/t89-,90-,91-,92+,93+,99-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,142-,143-,144-/m0/s1
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| InChIKey |
JJGOKRWKJBYKTL-XFIIYJHYSA-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