General Information of the Compound
| Compound ID |
CP0390823
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| Compound Name |
(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-3-carboxy-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C174H267N43O52
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| Molecular Weight |
3793.299
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| Canonical SMILES |
CCCCC(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)NCC
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| InChI |
InChI=1S/C174H267N43O52/c1-24-30-52-105(193-150(246)109(57-59-130(227)228)194-159(255)121(74-133(233)234)206-166(262)125(82-219)210-156(252)114(66-97-45-34-31-35-46-97)202-165(261)124(81-218)191-129(226)80-186-147(243)119(72-131(229)230)190-128(225)79-185-145(241)103(176)70-101-78-181-83-187-101)148(244)200-116(68-99-49-38-33-39-50-99)164(260)216-142(96(23)222)173(269)214-138(90(17)27-4)169(265)207-112(64-86(11)12)155(251)205-123(76-135(237)238)160(256)198-111(63-85(9)10)154(250)197-110(62-84(7)8)153(249)189-92(19)143(239)188-93(20)144(240)192-107(55-44-61-183-174(179)180)149(245)204-122(75-134(235)236)161(257)201-115(67-98-47-36-32-37-48-98)163(259)213-137(89(16)26-3)168(264)208-118(71-127(178)224)158(254)203-117(69-100-77-184-104-53-41-40-51-102(100)104)157(253)199-113(65-87(13)14)162(258)212-136(88(15)25-2)167(263)196-108(56-58-126(177)223)152(248)215-140(94(21)220)171(267)195-106(54-42-43-60-175)151(247)211-139(91(18)28-5)170(266)217-141(95(22)221)172(268)209-120(73-132(231)232)146(242)182-29-6/h31-41,45-51,53,77-78,83-96,103,105-125,136-142,184,218-222H,24-30,42-44,52,54-76,79-82,175-176H2,1-23H3,(H2,177,223)(H2,178,224)(H,181,187)(H,182,242)(H,185,241)(H,186,243)(H,188,239)(H,189,249)(H,190,225)(H,191,226)(H,192,240)(H,193,246)(H,194,255)(H,195,267)(H,196,263)(H,197,250)(H,198,256)(H,199,253)(H,200,244)(H,201,257)(H,202,261)(H,203,254)(H,204,245)(H,205,251)(H,206,262)(H,207,265)(H,208,264)(H,209,268)(H,210,252)(H,211,247)(H,212,258)(H,213,259)(H,214,269)(H,215,248)(H,216,260)(H,217,266)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H4,179,180,183)/t88-,89-,90-,91-,92-,93-,94+,95+,96+,103-,105?,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,121-,122-,123-,124-,125-,136-,137-,138-,139-,140-,141-,142-/m0/s1
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| InChIKey |
PBUAGQSUTOTEBE-NBDVICAXSA-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: PT01356, Glucagon-like peptide 1 receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor