General Information of the Compound
| Compound ID |
CP0488926
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-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-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-[[(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-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]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]-5-oxopentanoic acid
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| Structure |
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| Formula |
C161H240N44O51S
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| Molecular Weight |
3640.015
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(O)=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)N[C@@H](Cc1cnc[nH]1)C(O)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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(=O)N[C@@H]([C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C161H240N44O51S/c1-13-79(6)126(155(251)187-100(47-50-119(165)216)139(235)193-109(64-89-70-175-94-33-21-20-32-93(89)94)145(241)189-103(58-77(2)3)141(237)186-102(52-57-257-12)140(236)194-110(66-120(166)217)151(247)205-130(84(11)212)158(254)203-127(81(8)209)131(167)227)202-149(245)107(60-85-28-16-14-17-29-85)192-147(243)112(68-124(223)224)195-136(232)95(34-22-24-53-162)180-132(228)80(7)178-134(230)97(36-26-55-173-160(168)169)181-135(231)98(37-27-56-174-161(170)171)182-138(234)101(48-51-122(219)220)185-146(242)111(67-123(221)222)196-142(238)104(59-78(4)5)188-143(239)105(62-87-38-42-91(213)43-39-87)190-137(233)96(35-23-25-54-163)183-153(249)116(74-207)199-144(240)106(63-88-40-44-92(214)45-41-88)191-148(244)113(69-125(225)226)197-154(250)117(75-208)200-157(253)129(83(10)211)204-150(246)108(61-86-30-18-15-19-31-86)198-156(252)128(82(9)210)201-121(218)72-176-133(229)99(46-49-118(164)215)184-152(248)115(73-206)179-114(159(255)256)65-90-71-172-76-177-90/h14-21,28-33,38-45,70-71,76-84,95-117,126-130,175,179,206-214H,13,22-27,34-37,46-69,72-75,162-163H2,1-12H3,(H2,164,215)(H2,165,216)(H2,166,217)(H2,167,227)(H,172,177)(H,176,229)(H,178,230)(H,180,228)(H,181,231)(H,182,234)(H,183,249)(H,184,248)(H,185,242)(H,186,237)(H,187,251)(H,188,239)(H,189,241)(H,190,233)(H,191,244)(H,192,243)(H,193,235)(H,194,236)(H,195,232)(H,196,238)(H,197,250)(H,198,252)(H,199,240)(H,200,253)(H,201,218)(H,202,245)(H,203,254)(H,204,246)(H,205,247)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,255,256)(H4,168,169,173)(H4,170,171,174)/t79-,80-,81+,82+,83+,84+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,126-,127-,128-,129-,130-/m0/s1
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| InChIKey |
MLIAOXLPNHDSCA-SERXWXAXSA-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