General Information of the Compound
| Compound ID |
CP0476113
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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)-1-[[(2S)-5-amino-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]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-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 |
C179H275N55O59S
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| Molecular Weight |
4173.562
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| Canonical SMILES |
CSCC[C@H](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](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=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/C179H275N55O59S/c1-86(2)62-109(158(274)207-101(37-21-23-54-181)153(269)217-114(68-131(186)246)148(264)198-74-132(247)196-78-136(251)231-57-26-40-124(231)170(286)226-122(83-239)169(285)223-119(80-236)149(265)200-75-133(248)202-90(8)175(291)233-59-28-42-126(233)177(293)234-60-29-43-127(234)176(292)232-58-27-41-125(232)171(287)222-118(79-235)144(187)260)213-160(276)113(66-95-72-195-99-35-19-18-34-97(95)99)216-156(272)107(46-50-130(185)245)212-172(288)141(88(5)6)229-164(280)111(64-93-30-14-12-15-31-93)215-162(278)115(69-138(254)255)218-155(271)105(44-48-128(183)243)205-145(261)89(7)203-150(266)102(38-24-55-193-178(188)189)206-152(268)103(39-25-56-194-179(190)191)209-167(283)121(82-238)225-163(279)117(71-140(258)259)219-157(273)108(52-61-294-11)211-154(270)106(45-49-129(184)244)210-151(267)100(36-20-22-53-180)208-166(282)120(81-237)224-159(275)110(63-87(3)4)214-161(277)116(70-139(256)257)220-168(284)123(84-240)227-174(290)143(92(10)242)230-165(281)112(65-94-32-16-13-17-33-94)221-173(289)142(91(9)241)228-135(250)77-199-147(263)104(47-51-137(252)253)204-134(249)76-197-146(262)98(182)67-96-73-192-85-201-96/h12-19,30-35,72-73,85-92,98,100-127,141-143,195,235-242H,20-29,36-71,74-84,180-182H2,1-11H3,(H2,183,243)(H2,184,244)(H2,185,245)(H2,186,246)(H2,187,260)(H,192,201)(H,196,247)(H,197,262)(H,198,264)(H,199,263)(H,200,265)(H,202,248)(H,203,266)(H,204,249)(H,205,261)(H,206,268)(H,207,274)(H,208,282)(H,209,283)(H,210,267)(H,211,270)(H,212,288)(H,213,276)(H,214,277)(H,215,278)(H,216,272)(H,217,269)(H,218,271)(H,219,273)(H,220,284)(H,221,289)(H,222,287)(H,223,285)(H,224,275)(H,225,279)(H,226,286)(H,227,290)(H,228,250)(H,229,280)(H,230,281)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H4,188,189,193)(H4,190,191,194)/t89-,90-,91+,92+,98-,100-,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-,141-,142-,143-/m0/s1
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| InChIKey |
PXDCFHIKNRFBLK-HXPFDGPUSA-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