General Information of the Compound
| Compound ID |
CP0424228
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-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 |
C89H131N13O30S
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| Molecular Weight |
1895.155
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| Canonical SMILES |
CCCC[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)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C89H131N13O30S/c1-3-5-29-64(82(116)98-66(39-41-78(109)110)84(118)101-70(52-60-55-93-63-31-25-24-28-62(60)63)86(120)97-65(30-6-4-2)83(117)102-72(54-80(113)114)88(122)99-68(81(90)115)50-58-26-20-19-21-27-58)96-85(119)69(51-59-34-36-61(37-35-59)132-133(125,126)127)100-87(121)71(53-79(111)112)95-76(106)57-131-49-47-129-45-43-92-75(105)56-130-48-46-128-44-42-91-73(103)40-38-67(89(123)124)94-74(104)32-22-17-15-13-11-9-7-8-10-12-14-16-18-23-33-77(107)108/h19-21,24-28,31,34-37,55,64-72,93H,3-18,22-23,29-30,32-33,38-54,56-57H2,1-2H3,(H2,90,115)(H,91,103)(H,92,105)(H,94,104)(H,95,106)(H,96,119)(H,97,120)(H,98,116)(H,99,122)(H,100,121)(H,101,118)(H,102,117)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,123,124)(H,125,126,127)/t64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
HIOICWZYZDBHEL-ZLABENONSA-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