General Information of the Compound
| Compound ID |
CP0440661
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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-oxopropan-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 |
C85H125N13O28S
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| Molecular Weight |
1809.065
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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](C)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/C85H125N13O28S/c1-55(2)45-64(79(111)90-52-72(101)93-66(48-59-51-89-62-28-24-23-27-61(59)62)80(112)91-56(3)83(115)98(5)69(50-77(108)109)84(116)97(4)68(78(86)110)47-57-25-19-18-20-26-57)95-81(113)65(46-58-31-33-60(34-32-58)126-127(119,120)121)96-82(114)67(49-76(106)107)94-74(103)54-125-44-42-123-40-38-88-73(102)53-124-43-41-122-39-37-87-70(99)36-35-63(85(117)118)92-71(100)29-21-16-14-12-10-8-6-7-9-11-13-15-17-22-30-75(104)105/h18-20,23-28,31-34,51,55-56,63-69,89H,6-17,21-22,29-30,35-50,52-54H2,1-5H3,(H2,86,110)(H,87,99)(H,88,102)(H,90,111)(H,91,112)(H,92,100)(H,93,101)(H,94,103)(H,95,113)(H,96,114)(H,104,105)(H,106,107)(H,108,109)(H,117,118)(H,119,120,121)/t56-,63-,64-,65-,66-,67-,68-,69+/m0/s1
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| InChIKey |
QCKWYZXHBHFLCF-GQPOTCEVSA-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