General Information of the Compound
| Compound ID |
CP0440642
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-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]-1-oxohexan-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 |
C90H136N14O28S
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| Molecular Weight |
1894.215
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)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](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C90H136N14O28S/c1-3-5-31-66(83(116)98-68(34-26-27-43-91)85(118)103-72(54-62-57-95-65-33-25-24-30-64(62)65)87(120)100-67(32-6-4-2)84(117)104-74(56-81(113)114)89(122)101-70(82(92)115)52-60-28-20-19-21-29-60)99-86(119)71(53-61-37-39-63(40-38-61)132-133(125,126)127)102-88(121)73(55-80(111)112)97-78(108)59-131-51-49-129-47-45-94-77(107)58-130-50-48-128-46-44-93-75(105)42-41-69(90(123)124)96-76(106)35-22-17-15-13-11-9-7-8-10-12-14-16-18-23-36-79(109)110/h19-21,24-25,28-30,33,37-40,57,66-74,95H,3-18,22-23,26-27,31-32,34-36,41-56,58-59,91H2,1-2H3,(H2,92,115)(H,93,105)(H,94,107)(H,96,106)(H,97,108)(H,98,116)(H,99,119)(H,100,120)(H,101,122)(H,102,121)(H,103,118)(H,104,117)(H,109,110)(H,111,112)(H,113,114)(H,123,124)(H,125,126,127)/t66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
PBPAPQWHSXBNNN-AMIYENIPSA-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