General Information of the Compound
| Compound ID |
CP0389415
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| Compound Name |
(3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-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-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(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]-4-oxobutanoic acid
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| Structure |
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| Formula |
C163H241N45O49S2
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| Molecular Weight |
3679.121
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| Canonical SMILES |
CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)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)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C1=O
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| InChI |
InChI=1S/C163H241N45O49S2/c1-13-14-15-26-56-208-125(222)70-119(161(208)257)259-77-118(157(253)185-99(37-28-55-177-163(173)174)138(234)183-98(36-27-54-176-162(171)172)137(233)181-82(8)134(230)182-101(47-50-121(167)218)140(236)196-112(67-126(223)224)148(244)193-108(60-86-29-18-16-19-30-86)151(247)205-129(81(6)7)158(254)188-102(48-51-122(168)219)141(237)194-110(64-90-71-178-96-34-23-22-33-94(90)96)147(243)190-104(58-79(2)3)143(239)187-103(52-57-258-12)142(238)195-111(66-123(169)220)153(249)206-130(83(9)212)133(170)229)203-150(246)114(69-128(227)228)197-144(240)105(59-80(4)5)189-145(241)106(62-88-38-42-92(215)43-39-88)191-139(235)97(35-24-25-53-164)184-155(251)116(75-210)201-146(242)107(63-89-40-44-93(216)45-41-89)192-149(245)113(68-127(225)226)198-156(252)117(76-211)202-160(256)132(85(11)214)207-152(248)109(61-87-31-20-17-21-32-87)199-159(255)131(84(10)213)204-124(221)73-179-136(232)100(46-49-120(166)217)186-154(250)115(74-209)200-135(231)95(165)65-91-72-175-78-180-91/h16-23,29-34,38-45,71-72,78-85,95,97-119,129-132,178,209-216H,13-15,24-28,35-37,46-70,73-77,164-165H2,1-12H3,(H2,166,217)(H2,167,218)(H2,168,219)(H2,169,220)(H2,170,229)(H,175,180)(H,179,232)(H,181,233)(H,182,230)(H,183,234)(H,184,251)(H,185,253)(H,186,250)(H,187,239)(H,188,254)(H,189,241)(H,190,243)(H,191,235)(H,192,245)(H,193,244)(H,194,237)(H,195,238)(H,196,236)(H,197,240)(H,198,252)(H,199,255)(H,200,231)(H,201,242)(H,202,256)(H,203,246)(H,204,221)(H,205,247)(H,206,249)(H,207,248)(H,223,224)(H,225,226)(H,227,228)(H4,171,172,176)(H4,173,174,177)/t82-,83+,84+,85+,95-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119?,129-,130-,131-,132-/m0/s1
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| InChIKey |
MPTGIQASPZFORM-OJDZRQCZSA-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