General Information of the Compound
| Compound ID |
CP0424230
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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)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-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 |
C86H127N13O29S
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| Molecular Weight |
1839.091
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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(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C86H127N13O29S/c1-3-5-24-63(80(113)91-53-73(103)93-68(49-58-52-90-62-26-22-21-23-61(58)62)83(116)96-64(25-6-4-2)81(114)99-70(51-78(110)111)85(118)97-66(79(87)112)47-56-29-33-59(100)34-30-56)95-82(115)67(48-57-31-35-60(36-32-57)128-129(121,122)123)98-84(117)69(50-77(108)109)94-75(105)55-127-46-44-125-42-40-89-74(104)54-126-45-43-124-41-39-88-71(101)38-37-65(86(119)120)92-72(102)27-19-17-15-13-11-9-7-8-10-12-14-16-18-20-28-76(106)107/h21-23,26,29-36,52,63-70,90,100H,3-20,24-25,27-28,37-51,53-55H2,1-2H3,(H2,87,112)(H,88,101)(H,89,104)(H,91,113)(H,92,102)(H,93,103)(H,94,105)(H,95,115)(H,96,116)(H,97,118)(H,98,117)(H,99,114)(H,106,107)(H,108,109)(H,110,111)(H,119,120)(H,121,122,123)/t63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
FCDAJLCDHWZLKC-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