General Information of the Compound
| Compound ID |
CP0911540
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| Compound Name |
(3S)-3-[[(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-(1Himidazol-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-4-amino-1-[[(5R,11S,14S,17S,29S,32S,35S,38S,41S,44S,47S,50R)-32-(4-aminobutyl)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-29-(2-amino-2-oxo-ethyl)-47-benzyl-41-(2-carboxyethyl)-11,14-bis(hydroxymethyl)-38-(1H-indol-3-ylmethyl)-35-isobutyl-44-[(1S)-1-methylpropyl]-7,10,13,16,22,25,28,31,34,37,40,43,46,49-tetradecaoxo-3,52-dithia-6,9,12,15,21,24,27,30,33,36,39,42,45,48-tetradecazatricyclo[52.3.1.017,21]octapentaconta-1(58),54,56-trien-50-yl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
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| Formula |
C188H285N55O58S3
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| Molecular Weight |
4339.876
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](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](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)CSCc2cccc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C188H285N55O58S3/c1-11-95(6)149-181(296)220-115(50-54-146(261)262)163(278)224-121(70-103-75-204-107-38-19-18-37-105(103)107)168(283)221-117(65-93(2)3)166(281)214-109(40-21-23-57-190)161(276)225-122(72-141(195)256)156(271)206-77-142(257)205-80-145(260)240-60-27-43-134(240)179(294)234-130(86-249)177(292)231-126(82-245)157(272)208-78-143(258)211-133(184(299)242-62-29-45-136(242)186(301)243-63-30-46-137(243)185(300)241-61-28-44-135(241)180(295)229-125(81-244)152(196)267)91-304-89-102-36-24-35-101(67-102)88-303-90-132(178(293)223-119(171(286)238-149)68-99-31-14-12-15-32-99)236-164(279)113(48-52-139(193)254)212-153(268)96(7)210-158(273)110(41-25-58-202-187(197)198)213-160(275)111(42-26-59-203-188(199)200)216-175(290)129(85-248)233-170(285)124(74-148(265)266)226-165(280)116(55-64-302-10)219-162(277)114(49-53-140(194)255)218-159(274)108(39-20-22-56-189)215-174(289)128(84-247)232-167(282)118(66-94(4)5)222-169(284)123(73-147(263)264)227-176(291)131(87-250)235-183(298)151(98(9)252)239-172(287)120(69-100-33-16-13-17-34-100)228-182(297)150(97(8)251)237-144(259)79-207-155(270)112(47-51-138(192)253)217-173(288)127(83-246)230-154(269)106(191)71-104-76-201-92-209-104/h12-19,24,31-38,67,75-76,92-98,106,108-137,149-151,204,244-252H,11,20-23,25-30,39-66,68-74,77-91,189-191H2,1-10H3,(H2,192,253)(H2,193,254)(H2,194,255)(H2,195,256)(H2,196,267)(H,201,209)(H,205,257)(H,206,271)(H,207,270)(H,208,272)(H,210,273)(H,211,258)(H,212,268)(H,213,275)(H,214,281)(H,215,289)(H,216,290)(H,217,288)(H,218,274)(H,219,277)(H,220,296)(H,221,283)(H,222,284)(H,223,293)(H,224,278)(H,225,276)(H,226,280)(H,227,291)(H,228,297)(H,229,295)(H,230,269)(H,231,292)(H,232,282)(H,233,285)(H,234,294)(H,235,298)(H,236,279)(H,237,259)(H,238,286)(H,239,287)(H,261,262)(H,263,264)(H,265,266)(H4,197,198,202)(H4,199,200,203)/t95-,96-,97+,98+,106-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,149-,150-,151-/m0/s1
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| InChIKey |
OMBQNPIEOBHQNG-FWYDDHOJSA-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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| ChEMBL ID | |||||||||||||||||||
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