General Information of the Compound
| Compound ID |
CP0553639
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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-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]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 |
C175H273N55O59S
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| Molecular Weight |
4123.502
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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](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(O)=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](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@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
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| InChI |
InChI=1S/C175H273N55O59S/c1-14-83(7)136(170(286)198-85(9)140(185)256)227-162(278)112(65-128(184)244)214-156(272)111(64-127(183)243)215-166(282)119(77-234)223-168(284)120(78-235)224-169(285)122-41-30-55-230(122)131(247)73-194-129(245)71-195-144(260)110(63-126(182)242)213-148(264)97(38-25-27-52-177)202-153(269)105(57-81(3)4)209-155(271)109(61-91-69-193-95-36-23-22-35-93(91)95)212-151(267)103(45-49-132(248)249)208-171(287)137(84(8)15-2)228-160(276)107(59-89-31-18-16-19-32-89)211-158(274)113(66-133(250)251)216-150(266)101(43-47-124(180)240)200-141(257)86(10)199-145(261)98(39-28-53-191-174(186)187)201-147(263)99(40-29-54-192-175(188)189)204-165(281)118(76-233)222-159(275)115(68-135(254)255)217-152(268)104(50-56-290-13)207-149(265)102(44-48-125(181)241)206-146(262)96(37-24-26-51-176)203-164(280)117(75-232)221-154(270)106(58-82(5)6)210-157(273)114(67-134(252)253)218-167(283)121(79-236)225-173(289)139(88(12)238)229-161(277)108(60-90-33-20-17-21-34-90)219-172(288)138(87(11)237)226-130(246)72-196-143(259)100(42-46-123(179)239)205-163(279)116(74-231)220-142(258)94(178)62-92-70-190-80-197-92/h16-23,31-36,69-70,80-88,94,96-122,136-139,193,231-238H,14-15,24-30,37-68,71-79,176-178H2,1-13H3,(H2,179,239)(H2,180,240)(H2,181,241)(H2,182,242)(H2,183,243)(H2,184,244)(H2,185,256)(H,190,197)(H,194,245)(H,195,260)(H,196,259)(H,198,286)(H,199,261)(H,200,257)(H,201,263)(H,202,269)(H,203,280)(H,204,281)(H,205,279)(H,206,262)(H,207,265)(H,208,287)(H,209,271)(H,210,273)(H,211,274)(H,212,267)(H,213,264)(H,214,272)(H,215,282)(H,216,266)(H,217,268)(H,218,283)(H,219,288)(H,220,258)(H,221,270)(H,222,275)(H,223,284)(H,224,285)(H,225,289)(H,226,246)(H,227,278)(H,228,276)(H,229,277)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,186,187,191)(H4,188,189,192)/t83-,84-,85-,86-,87+,88+,94-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,136-,137-,138-,139-/m0/s1
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| InChIKey |
DQEMNHIUGLTOFP-OCMQTXBHSA-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