General Information of the Compound
| Compound ID |
CP0947404
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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-[[(7R,13S,16S,19S,31R,34S,37S,40S,43S,46S,49S,52R)-34-(4-aminobutyl)-7-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-49-benzyl-43-(2-carboxyethyl)-13,16-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-37-isobutyl-46-[(1S)-1-methylpropyl]-9,12,15,18,24,27,30,33,36,39,42,45,48,51-tetradecaoxo-5,54,59-trithia-8,11,14,17,23,26,29,32,35,38,41,44,47,50-tetradecazatetracyclo[29.26.3.13,56.019,23]henhexaconta-1(57),2,56(61)-trien-52-yl]carbamoyl]-4-oxo-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-guanidinobutyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
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| Formula |
C188H284N54O57S4
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| Molecular Weight |
4340.929
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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)CSCc2cc3cc(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](CSC3)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/C188H284N54O57S4/c1-11-95(6)149-181(294)219-116(47-51-146(259)260)163(276)223-122(69-104-73-203-108-35-19-18-34-106(104)108)168(281)220-118(62-93(2)3)166(279)213-110(37-21-23-54-190)161(274)234-132-89-301-86-101-64-102(66-103(65-101)88-303-91-134(184(297)241-59-28-42-137(241)186(299)242-60-29-43-138(242)185(298)240-58-27-41-136(240)180(293)227-125(79-243)152(195)265)210-143(256)76-207-156(269)126(80-244)229-177(290)130(84-248)232-179(292)135-40-26-57-239(135)145(258)78-204-142(255)75-205-157(132)270)87-302-90-133(178(291)222-120(171(284)237-149)67-99-30-14-12-15-31-99)235-164(277)114(45-49-140(193)253)211-153(266)96(7)209-158(271)111(38-24-55-201-187(196)197)212-160(273)112(39-25-56-202-188(198)199)215-175(288)129(83-247)231-170(283)124(72-148(263)264)224-165(278)117(52-61-300-10)218-162(275)115(46-50-141(194)254)217-159(272)109(36-20-22-53-189)214-174(287)128(82-246)230-167(280)119(63-94(4)5)221-169(282)123(71-147(261)262)225-176(289)131(85-249)233-183(296)151(98(9)251)238-172(285)121(68-100-32-16-13-17-33-100)226-182(295)150(97(8)250)236-144(257)77-206-155(268)113(44-48-139(192)252)216-173(286)127(81-245)228-154(267)107(191)70-105-74-200-92-208-105/h12-19,30-35,64-66,73-74,92-98,107,109-138,149-151,203,243-251H,11,20-29,36-63,67-72,75-91,189-191H2,1-10H3,(H2,192,252)(H2,193,253)(H2,194,254)(H2,195,265)(H,200,208)(H,204,255)(H,205,270)(H,206,268)(H,207,269)(H,209,271)(H,210,256)(H,211,266)(H,212,273)(H,213,279)(H,214,287)(H,215,288)(H,216,286)(H,217,272)(H,218,275)(H,219,294)(H,220,281)(H,221,282)(H,222,291)(H,223,276)(H,224,278)(H,225,289)(H,226,295)(H,227,293)(H,228,267)(H,229,290)(H,230,280)(H,231,283)(H,232,292)(H,233,296)(H,234,274)(H,235,277)(H,236,257)(H,237,284)(H,238,285)(H,259,260)(H,261,262)(H,263,264)(H4,196,197,201)(H4,198,199,202)/t95-,96-,97+,98+,107-,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-,138-,149-,150-,151-/m0/s1
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| InChIKey |
UMQLZPGJRQBXDB-YNFHDKFTSA-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