General Information of the Compound
| Compound ID |
CP0440660
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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-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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 |
C88H131N13O25
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| Molecular Weight |
1771.082
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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(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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C88H131N13O25/c1-6-7-30-65(86(119)101(5)72(53-80(112)113)87(120)100(4)71(81(89)114)50-59-27-21-20-22-28-59)97-84(117)69(51-61-54-92-64-31-26-25-29-63(61)64)95-75(105)55-93-82(115)67(48-58(2)3)98-83(116)68(49-60-34-36-62(102)37-35-60)99-85(118)70(52-79(110)111)96-77(107)57-126-47-45-124-43-41-91-76(106)56-125-46-44-123-42-40-90-73(103)39-38-66(88(121)122)94-74(104)32-23-18-16-14-12-10-8-9-11-13-15-17-19-24-33-78(108)109/h20-22,25-29,31,34-37,54,58,65-72,92,102H,6-19,23-24,30,32-33,38-53,55-57H2,1-5H3,(H2,89,114)(H,90,103)(H,91,106)(H,93,115)(H,94,104)(H,95,105)(H,96,107)(H,97,117)(H,98,116)(H,99,118)(H,108,109)(H,110,111)(H,112,113)(H,121,122)/t65-,66-,67-,68-,69-,70-,71-,72+/m0/s1
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| InChIKey |
FIIAEWHLKYMXHR-DKQBRMHGSA-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