General Information of the Compound
| Compound ID |
CP0558521
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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-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-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 |
C86H128N14O27S
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| Molecular Weight |
1822.108
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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(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C86H128N14O27S/c1-3-5-29-63(80(112)92-54-74(104)94-68(50-59-53-91-62-31-25-24-28-61(59)62)83(115)97-64(30-6-4-2)81(113)100-69(51-71(87)101)84(116)98-66(79(88)111)48-57-26-20-19-21-27-57)96-82(114)67(49-58-34-36-60(37-35-58)127-128(120,121)122)99-85(117)70(52-78(109)110)95-76(106)56-126-47-45-124-43-41-90-75(105)55-125-46-44-123-42-40-89-72(102)39-38-65(86(118)119)93-73(103)32-22-17-15-13-11-9-7-8-10-12-14-16-18-23-33-77(107)108/h19-21,24-28,31,34-37,53,63-70,91H,3-18,22-23,29-30,32-33,38-52,54-56H2,1-2H3,(H2,87,101)(H2,88,111)(H,89,102)(H,90,105)(H,92,112)(H,93,103)(H,94,104)(H,95,106)(H,96,114)(H,97,115)(H,98,116)(H,99,117)(H,100,113)(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 |
KLTPQGIBPCHXAQ-ASNOGBRRSA-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