General Information of the Compound
| Compound ID |
CP0508132
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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-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-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 |
C91H129N13O28S
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| Molecular Weight |
1885.163
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| Canonical SMILES |
CC(C)C[C@H](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)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C91H129N13O28S/c1-60(2)49-69(85(117)96-57-78(107)98-71(53-64-56-95-67-32-26-25-31-66(64)67)87(119)102-73(51-61-27-19-17-20-28-61)89(121)104(4)75(55-83(114)115)90(122)103(3)74(84(92)116)52-62-29-21-18-22-30-62)100-86(118)70(50-63-35-37-65(38-36-63)132-133(125,126)127)101-88(120)72(54-82(112)113)99-80(109)59-131-48-46-129-44-42-94-79(108)58-130-47-45-128-43-41-93-76(105)40-39-68(91(123)124)97-77(106)33-23-15-13-11-9-7-5-6-8-10-12-14-16-24-34-81(110)111/h17-22,25-32,35-38,56,60,68-75,95H,5-16,23-24,33-34,39-55,57-59H2,1-4H3,(H2,92,116)(H,93,105)(H,94,108)(H,96,117)(H,97,106)(H,98,107)(H,99,109)(H,100,118)(H,101,120)(H,102,119)(H,110,111)(H,112,113)(H,114,115)(H,123,124)(H,125,126,127)/t68-,69-,70-,71-,72-,73-,74-,75+/m0/s1
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| InChIKey |
OVSASSFNUNXORG-KZIIWPKASA-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