General Information of the Compound
| Compound ID |
CP0424231
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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)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-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 |
C88H131N13O26S
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| Molecular Weight |
1819.148
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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)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C88H131N13O26S/c1-5-6-30-66(86(116)101-43-26-32-72(101)87(117)100(4)73(81(89)111)52-60-27-20-19-21-28-60)97-84(114)70(53-62-55-92-65-31-25-24-29-64(62)65)95-76(104)56-93-82(112)68(50-59(2)3)98-83(113)69(51-61-35-37-63(38-36-61)127-128(120,121)122)99-85(115)71(54-80(109)110)96-78(106)58-126-49-47-124-45-42-91-77(105)57-125-48-46-123-44-41-90-74(102)40-39-67(88(118)119)94-75(103)33-22-17-15-13-11-9-7-8-10-12-14-16-18-23-34-79(107)108/h19-21,24-25,27-29,31,35-38,55,59,66-73,92H,5-18,22-23,26,30,32-34,39-54,56-58H2,1-4H3,(H2,89,111)(H,90,102)(H,91,105)(H,93,112)(H,94,103)(H,95,104)(H,96,106)(H,97,114)(H,98,113)(H,99,115)(H,107,108)(H,109,110)(H,118,119)(H,120,121,122)/t66-,67-,68-,69-,70-,71-,72+,73-/m0/s1
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| InChIKey |
GYLMJLVJBWVMQG-ATACWSBSSA-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