General Information of the Compound
| Compound ID |
CP0440659
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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]-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 |
C88H131N13O28S
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| Molecular Weight |
1851.146
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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)[C@H](CC(O)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C88H131N13O28S/c1-5-7-31-65(82(114)93-56-75(104)95-69(52-61-55-92-64-33-27-26-30-63(61)64)84(116)98-66(32-8-6-2)86(118)101(4)72(54-80(111)112)87(119)100(3)71(81(89)113)51-59-28-22-21-23-29-59)97-83(115)68(50-60-36-38-62(39-37-60)129-130(122,123)124)99-85(117)70(53-79(109)110)96-77(106)58-128-49-47-126-45-43-91-76(105)57-127-48-46-125-44-42-90-73(102)41-40-67(88(120)121)94-74(103)34-24-19-17-15-13-11-9-10-12-14-16-18-20-25-35-78(107)108/h21-23,26-30,33,36-39,55,65-72,92H,5-20,24-25,31-32,34-35,40-54,56-58H2,1-4H3,(H2,89,113)(H,90,102)(H,91,105)(H,93,114)(H,94,103)(H,95,104)(H,96,106)(H,97,115)(H,98,116)(H,99,117)(H,107,108)(H,109,110)(H,111,112)(H,120,121)(H,122,123,124)/t65-,66-,67-,68-,69-,70-,71-,72+/m0/s1
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| InChIKey |
RMZZFWVZACNAET-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