General Information of the Compound
| Compound ID |
CP0440640
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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]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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 |
C87H129N13O28S
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| Molecular Weight |
1837.119
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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)NCC(=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)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C87H129N13O28S/c1-4-6-30-64(81(113)92-55-74(103)94-68(51-60-54-91-63-32-26-25-29-62(60)63)84(116)97-65(31-7-5-2)82(114)99-70(53-79(110)111)86(118)100(3)71(80(88)112)50-58-27-21-20-22-28-58)96-83(115)67(49-59-35-37-61(38-36-59)128-129(121,122)123)98-85(117)69(52-78(108)109)95-76(105)57-127-48-46-125-44-42-90-75(104)56-126-47-45-124-43-41-89-72(101)40-39-66(87(119)120)93-73(102)33-23-18-16-14-12-10-8-9-11-13-15-17-19-24-34-77(106)107/h20-22,25-29,32,35-38,54,64-71,91H,4-19,23-24,30-31,33-34,39-53,55-57H2,1-3H3,(H2,88,112)(H,89,101)(H,90,104)(H,92,113)(H,93,102)(H,94,103)(H,95,105)(H,96,115)(H,97,116)(H,98,117)(H,99,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t64-,65-,66-,67-,68-,69-,70+,71-/m0/s1
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| InChIKey |
BFIXTZFVFDMGQQ-AFHKQIPJSA-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