General Information of the Compound
| Compound ID |
CP0440638
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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]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-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 |
C86H127N13O28S3
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| Molecular Weight |
1887.226
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| Canonical SMILES |
CSCC[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](CCSC)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/C86H127N13O28S3/c1-98(69(79(87)111)49-57-24-18-17-19-25-57)85(117)70(52-78(109)110)99(2)84(116)64(37-47-129-4)96-82(114)67(50-59-53-90-62-27-23-22-26-61(59)62)93-73(102)54-91-80(112)63(36-46-128-3)95-81(113)66(48-58-30-32-60(33-31-58)127-130(120,121)122)97-83(115)68(51-77(107)108)94-75(104)56-126-45-43-124-41-39-89-74(103)55-125-44-42-123-40-38-88-71(100)35-34-65(86(118)119)92-72(101)28-20-15-13-11-9-7-5-6-8-10-12-14-16-21-29-76(105)106/h17-19,22-27,30-33,53,63-70,90H,5-16,20-21,28-29,34-52,54-56H2,1-4H3,(H2,87,111)(H,88,100)(H,89,103)(H,91,112)(H,92,101)(H,93,102)(H,94,104)(H,95,113)(H,96,114)(H,97,115)(H,105,106)(H,107,108)(H,109,110)(H,118,119)(H,120,121,122)/t63-,64-,65-,66-,67-,68-,69-,70+/m0/s1
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| InChIKey |
DZBWFCAKXXQUEV-DDYDKJNYSA-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