General Information of the Compound
| Compound ID |
CP0539221
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| Compound Name |
12-[3-[(2R)-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-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-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-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-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]dodecanoic acid
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| Structure |
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| Formula |
C169H251N45O51S2
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| Molecular Weight |
3793.265
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| Canonical SMILES |
CSCC[C@H](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](CSC1CC(=O)N(CCCCCCCCCCCC(O)=O)C1=O)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(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C169H251N45O51S2/c1-84(2)63-109(149(247)193-108(57-62-266-11)148(246)201-116(71-128(175)226)159(257)212-136(88(8)218)139(176)237)196-153(251)115(69-95-76-184-101-38-27-26-37-99(95)101)200-147(245)107(53-56-127(174)225)194-164(262)135(86(5)6)211-157(255)113(65-91-33-21-19-22-34-91)199-154(252)117(72-132(231)232)202-146(244)106(52-55-126(173)224)188-140(238)87(7)187-143(241)103(40-31-59-182-168(177)178)189-144(242)104(41-32-60-183-169(179)180)191-163(261)123(82-267-124-75-130(228)214(167(124)265)61-30-18-16-14-12-13-15-17-25-42-131(229)230)209-156(254)119(74-134(235)236)203-150(248)110(64-85(3)4)195-151(249)111(67-93-43-47-97(221)48-44-93)197-145(243)102(39-28-29-58-170)190-161(259)121(80-216)207-152(250)112(68-94-45-49-98(222)50-46-94)198-155(253)118(73-133(233)234)204-162(260)122(81-217)208-166(264)138(90(10)220)213-158(256)114(66-92-35-23-20-24-36-92)205-165(263)137(89(9)219)210-129(227)78-185-142(240)105(51-54-125(172)223)192-160(258)120(79-215)206-141(239)100(171)70-96-77-181-83-186-96/h19-24,26-27,33-38,43-50,76-77,83-90,100,102-124,135-138,184,215-222H,12-18,25,28-32,39-42,51-75,78-82,170-171H2,1-11H3,(H2,172,223)(H2,173,224)(H2,174,225)(H2,175,226)(H2,176,237)(H,181,186)(H,185,240)(H,187,241)(H,188,238)(H,189,242)(H,190,259)(H,191,261)(H,192,258)(H,193,247)(H,194,262)(H,195,249)(H,196,251)(H,197,243)(H,198,253)(H,199,252)(H,200,245)(H,201,246)(H,202,244)(H,203,248)(H,204,260)(H,205,263)(H,206,239)(H,207,250)(H,208,264)(H,209,254)(H,210,227)(H,211,255)(H,212,257)(H,213,256)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H4,177,178,182)(H4,179,180,183)/t87-,88+,89+,90+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124?,135-,136-,137-,138-/m0/s1
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| InChIKey |
LAEKDJINSOCJKT-XQTZIJOBSA-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