General Information of the Compound
| Compound ID |
CP0513597
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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-[[(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]-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 |
C181H279N55O60S
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| Molecular Weight |
4217.615
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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)[C@H](CO)NC(=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/C181H279N55O60S/c1-12-89(6)142(174(291)213-108(48-52-138(254)255)157(274)217-114(67-96-73-197-100-36-20-19-35-98(96)100)161(278)214-110(63-87(2)3)159(276)207-102(38-22-24-55-183)154(271)218-115(69-133(188)249)149(266)199-75-134(250)198-78-137(253)233-58-27-41-126(233)172(289)228-124(84-242)171(288)225-120(80-238)150(267)201-76-135(251)203-91(8)177(294)235-60-29-43-128(235)179(296)236-61-30-44-129(236)178(295)234-59-28-42-127(234)173(290)223-119(79-237)145(189)262)231-165(282)112(65-94-31-15-13-16-32-94)216-163(280)116(70-139(256)257)219-156(273)106(46-50-131(186)247)205-146(263)90(7)204-151(268)103(39-25-56-195-180(190)191)206-153(270)104(40-26-57-196-181(192)193)209-169(286)123(83-241)227-164(281)118(72-141(260)261)220-158(275)109(53-62-297-11)212-155(272)107(47-51-132(187)248)211-152(269)101(37-21-23-54-182)208-168(285)122(82-240)226-160(277)111(64-88(4)5)215-162(279)117(71-140(258)259)221-170(287)125(85-243)229-176(293)144(93(10)245)232-166(283)113(66-95-33-17-14-18-34-95)222-175(292)143(92(9)244)230-136(252)77-200-148(265)105(45-49-130(185)246)210-167(284)121(81-239)224-147(264)99(184)68-97-74-194-86-202-97/h13-20,31-36,73-74,86-93,99,101-129,142-144,197,237-245H,12,21-30,37-72,75-85,182-184H2,1-11H3,(H2,185,246)(H2,186,247)(H2,187,248)(H2,188,249)(H2,189,262)(H,194,202)(H,198,250)(H,199,266)(H,200,265)(H,201,267)(H,203,251)(H,204,268)(H,205,263)(H,206,270)(H,207,276)(H,208,285)(H,209,286)(H,210,284)(H,211,269)(H,212,272)(H,213,291)(H,214,278)(H,215,279)(H,216,280)(H,217,274)(H,218,271)(H,219,273)(H,220,275)(H,221,287)(H,222,292)(H,223,290)(H,224,264)(H,225,288)(H,226,277)(H,227,281)(H,228,289)(H,229,293)(H,230,252)(H,231,282)(H,232,283)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H4,190,191,195)(H4,192,193,196)/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-,129-,142-,143-,144-/m0/s1
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| InChIKey |
PTXZJQPNDJVLBY-GKRXLOLXSA-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