General Information of the Compound
| Compound ID |
CP0952513
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| Compound Name |
(4S)-5-[[(1S)-2-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-3-amino-1-[[2-[[2-[(2S)-2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxoethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-ethyl]amino]-2-oxoethyl]carbamoyl]-3-oxo-propyl]carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-4-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,19S)-19-[[(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-4-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-carboxy-propanoyl]amino]-5-(4-aminobutyl)-8-(3-amino-3-oxo-propyl)-2-(hydroxymethyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicosane-11-carbonyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidinopentanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxopentanoic acid
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| Formula |
C181H276N56O61
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| Molecular Weight |
4212.53
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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](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](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](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](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C181H276N56O61/c1-9-88(4)142(174(293)215-109(49-54-138(256)257)159(278)218-113(67-95-73-198-99-35-17-16-34-97(95)99)161(280)216-110(64-87(2)3)160(279)208-101(37-19-22-56-183)154(273)219-114(69-132(188)250)149(268)200-75-134(252)199-78-137(255)234-60-26-41-125(234)172(291)229-123(84-243)171(290)226-119(80-239)150(269)202-76-135(253)204-90(6)177(296)236-62-28-43-127(236)179(298)237-63-29-44-128(237)178(297)235-61-27-42-126(235)173(292)224-118(79-238)145(189)264)232-165(284)111(65-93-30-12-10-13-31-93)217-163(282)116(71-140(260)261)220-157(276)106(46-51-130(186)248)206-146(265)89(5)205-151(270)103(39-24-58-196-180(190)191)207-153(272)104(40-25-59-197-181(192)193)211-169(288)122(83-242)228-164(283)117(72-141(262)263)221-158(277)108-48-53-133(251)195-57-23-20-38-102(155(274)227-121(82-241)168(287)210-100(36-18-21-55-182)152(271)213-107(156(275)214-108)47-52-131(187)249)209-162(281)115(70-139(258)259)222-170(289)124(85-244)230-176(295)144(92(8)246)233-166(285)112(66-94-32-14-11-15-33-94)223-175(294)143(91(7)245)231-136(254)77-201-148(267)105(45-50-129(185)247)212-167(286)120(81-240)225-147(266)98(184)68-96-74-194-86-203-96/h10-17,30-35,73-74,86-92,98,100-128,142-144,198,238-246H,9,18-29,36-72,75-85,182-184H2,1-8H3,(H2,185,247)(H2,186,248)(H2,187,249)(H2,188,250)(H2,189,264)(H,194,203)(H,195,251)(H,199,252)(H,200,268)(H,201,267)(H,202,269)(H,204,253)(H,205,270)(H,206,265)(H,207,272)(H,208,279)(H,209,281)(H,210,287)(H,211,288)(H,212,286)(H,213,271)(H,214,275)(H,215,293)(H,216,280)(H,217,282)(H,218,278)(H,219,273)(H,220,276)(H,221,277)(H,222,289)(H,223,294)(H,224,292)(H,225,266)(H,226,290)(H,227,274)(H,228,283)(H,229,291)(H,230,295)(H,231,254)(H,232,284)(H,233,285)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H4,190,191,196)(H4,192,193,197)/t88-,89-,90-,91+,92+,98-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,142-,143-,144-/m0/s1
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| InChIKey |
DGBHJVFRAOSUBM-SSBALUJYSA-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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| ChEMBL ID | |||||||||||||||||||
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