General Information of the Compound
| Compound ID |
CP0536102
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| Compound Name |
12-[3-[(2R)-3-[[(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]-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]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]dodecanoic acid
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| Structure |
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| Formula |
C169H251N45O52S2
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| Molecular Weight |
3809.264
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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](CSC1CC(=O)N(CCCCCCCCCCCC(O)=O)C1=O)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(=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/C169H251N45O52S2/c1-84(2)62-108(148(247)192-107(56-61-267-10)147(246)200-115(70-128(175)227)158(257)212-136(87(7)219)139(176)238)195-152(251)114(68-94-75-184-100-37-26-25-36-98(94)100)199-146(245)106(52-55-127(174)226)193-164(263)135(86(5)6)211-156(255)112(64-90-32-20-18-21-33-90)198-153(252)116(71-132(232)233)201-145(244)105(51-54-126(173)225)191-163(262)123(82-268-124-74-130(229)214(167(124)266)60-29-17-15-13-11-12-14-16-24-41-131(230)231)209-144(243)103(40-31-59-183-169(179)180)187-142(241)102(39-30-58-182-168(177)178)189-161(260)121(80-217)207-155(254)118(73-134(236)237)202-149(248)109(63-85(3)4)194-150(249)110(66-92-42-46-96(222)47-43-92)196-143(242)101(38-27-28-57-170)188-160(259)120(79-216)206-151(250)111(67-93-44-48-97(223)49-45-93)197-154(253)117(72-133(234)235)203-162(261)122(81-218)208-166(265)138(89(9)221)213-157(256)113(65-91-34-22-19-23-35-91)204-165(264)137(88(8)220)210-129(228)77-185-141(240)104(50-53-125(172)224)190-159(258)119(78-215)205-140(239)99(171)69-95-76-181-83-186-95/h18-23,25-26,32-37,42-49,75-76,83-89,99,101-124,135-138,184,215-223H,11-17,24,27-31,38-41,50-74,77-82,170-171H2,1-10H3,(H2,172,224)(H2,173,225)(H2,174,226)(H2,175,227)(H2,176,238)(H,181,186)(H,185,240)(H,187,241)(H,188,259)(H,189,260)(H,190,258)(H,191,262)(H,192,247)(H,193,263)(H,194,249)(H,195,251)(H,196,242)(H,197,253)(H,198,252)(H,199,245)(H,200,246)(H,201,244)(H,202,248)(H,203,261)(H,204,264)(H,205,239)(H,206,250)(H,207,254)(H,208,265)(H,209,243)(H,210,228)(H,211,255)(H,212,257)(H,213,256)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H4,177,178,182)(H4,179,180,183)/t87-,88-,89-,99+,101+,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+/m1/s1
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| InChIKey |
FHOCRRIOGVQSIY-VTEZNBCQSA-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