General Information of the Compound
| Compound ID |
CP0544076
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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)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(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]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-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-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C180H276N54O60S
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| Molecular Weight |
4188.573
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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(O)=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/C180H276N54O60S/c1-12-89(6)142(173(289)212-108(48-52-138(253)254)157(273)216-114(67-96-73-195-100-36-20-19-35-98(96)100)161(277)213-110(63-87(2)3)159(275)207-102(38-22-24-55-182)154(270)217-115(69-131(186)245)149(265)198-75-132(246)196-79-136(250)231-58-27-41-125(231)171(287)226-123(84-239)170(286)223-120(81-236)150(266)200-76-133(247)202-91(8)176(292)233-60-29-43-127(233)178(294)234-61-30-44-128(234)177(293)232-59-28-42-126(232)172(288)222-119(80-235)145(187)261)229-165(281)112(65-94-31-15-13-16-32-94)215-163(279)116(70-139(255)256)218-156(272)106(45-49-129(184)243)205-146(262)90(7)203-151(267)103(39-25-56-193-179(188)189)206-153(269)104(40-26-57-194-180(190)191)209-168(284)122(83-238)225-164(280)118(72-141(259)260)219-158(274)109(53-62-295-11)211-155(271)107(46-50-130(185)244)210-152(268)101(37-21-23-54-181)208-167(283)121(82-237)224-160(276)111(64-88(4)5)214-162(278)117(71-140(257)258)220-169(285)124(85-240)227-175(291)144(93(10)242)230-166(282)113(66-95-33-17-14-18-34-95)221-174(290)143(92(9)241)228-135(249)78-199-148(264)105(47-51-137(251)252)204-134(248)77-197-147(263)99(183)68-97-74-192-86-201-97/h13-20,31-36,73-74,86-93,99,101-128,142-144,195,235-242H,12,21-30,37-72,75-85,181-183H2,1-11H3,(H2,184,243)(H2,185,244)(H2,186,245)(H2,187,261)(H,192,201)(H,196,246)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,247)(H,203,267)(H,204,248)(H,205,262)(H,206,269)(H,207,275)(H,208,283)(H,209,284)(H,210,268)(H,211,271)(H,212,289)(H,213,277)(H,214,278)(H,215,279)(H,216,273)(H,217,270)(H,218,272)(H,219,274)(H,220,285)(H,221,290)(H,222,288)(H,223,286)(H,224,276)(H,225,280)(H,226,287)(H,227,291)(H,228,249)(H,229,281)(H,230,282)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,188,189,193)(H4,190,191,194)/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 |
RWEDGSWLYIKRPS-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