General Information of the Compound
| Compound ID |
CP0408444
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
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| Formula |
C192H295N61O60S
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| Molecular Weight |
4449.906
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[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](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C192H295N61O60S/c1-15-92(8)149(184(308)220-94(10)188(312)313)251-177(301)128(76-142(201)268)240-171(295)127(75-141(200)267)238-161(285)114(43-31-64-215-192(209)210)224-170(294)126(74-140(199)266)237-160(284)113(42-30-63-214-191(207)208)223-157(281)110(39-25-27-60-194)229-186(310)151(96(12)259)253-178(302)129(77-143(202)269)239-164(288)118(58-65-314-14)228-165(289)119(66-89(2)3)232-169(293)125(72-102-81-216-108-37-23-22-36-106(102)108)236-163(287)117(54-57-139(198)265)230-183(307)148(91(6)7)250-175(299)123(68-98-32-18-16-19-33-98)235-172(296)130(78-145(271)272)241-162(286)116(53-56-138(197)264)221-153(277)93(9)219-156(280)111(40-28-61-212-189(203)204)222-158(282)112(41-29-62-213-190(205)206)226-181(305)135(86-256)247-174(298)132(80-147(275)276)242-166(290)120(67-90(4)5)231-167(291)121(70-100-44-48-104(261)49-45-100)233-159(283)109(38-24-26-59-193)225-180(304)134(85-255)246-168(292)122(71-101-46-50-105(262)51-47-101)234-173(297)131(79-146(273)274)243-182(306)136(87-257)248-187(311)152(97(13)260)252-176(300)124(69-99-34-20-17-21-35-99)244-185(309)150(95(11)258)249-144(270)83-217-155(279)115(52-55-137(196)263)227-179(303)133(84-254)245-154(278)107(195)73-103-82-211-88-218-103/h16-23,32-37,44-51,81-82,88-97,107,109-136,148-152,216,254-262H,15,24-31,38-43,52-80,83-87,193-195H2,1-14H3,(H2,196,263)(H2,197,264)(H2,198,265)(H2,199,266)(H2,200,267)(H2,201,268)(H2,202,269)(H,211,218)(H,217,279)(H,219,280)(H,220,308)(H,221,277)(H,222,282)(H,223,281)(H,224,294)(H,225,304)(H,226,305)(H,227,303)(H,228,289)(H,229,310)(H,230,307)(H,231,291)(H,232,293)(H,233,283)(H,234,297)(H,235,296)(H,236,287)(H,237,284)(H,238,285)(H,239,288)(H,240,295)(H,241,286)(H,242,290)(H,243,306)(H,244,309)(H,245,278)(H,246,292)(H,247,298)(H,248,311)(H,249,270)(H,250,299)(H,251,301)(H,252,300)(H,253,302)(H,271,272)(H,273,274)(H,275,276)(H,312,313)(H4,203,204,212)(H4,205,206,213)(H4,207,208,214)(H4,209,210,215)/t92-,93-,94-,95+,96+,97+,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-,148-,149-,150-,151-,152-/m0/s1
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| InChIKey |
DDYAPMZTJAYBOF-ZMYDTDHYSA-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