General Information of the Compound
| Compound ID |
CP0491781
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C92H133N13O28S
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| Molecular Weight |
1901.206
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(OS(O)(=O)=O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1cccc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C92H133N13O28S/c1-6-7-32-69(90(122)105(5)76(55-84(115)116)91(123)104(4)75(85(93)117)53-63-29-26-28-62-27-22-23-30-66(62)63)101-88(120)73(52-64-56-96-68-33-25-24-31-67(64)68)99-79(108)57-97-86(118)71(50-60(2)3)102-87(119)72(51-61-36-38-65(39-37-61)133-134(126,127)128)103-89(121)74(54-83(113)114)100-81(110)59-132-49-47-130-45-43-95-80(109)58-131-48-46-129-44-42-94-77(106)41-40-70(92(124)125)98-78(107)34-20-18-16-14-12-10-8-9-11-13-15-17-19-21-35-82(111)112/h22-31,33,36-39,56,60,69-76,96H,6-21,32,34-35,40-55,57-59H2,1-5H3,(H2,93,117)(H,94,106)(H,95,109)(H,97,118)(H,98,107)(H,99,108)(H,100,110)(H,101,120)(H,102,119)(H,103,121)(H,111,112)(H,113,114)(H,115,116)(H,124,125)(H,126,127,128)/t69-,70-,71-,72-,73-,74-,75-,76+/m0/s1
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| InChIKey |
BMZYXLWLLWZVBA-PPAHWLEZSA-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: PT00958, Cholecystokinin receptor type A
Protein ID: PT01124, Gastrin/cholecystokinin type B receptor