General Information of the Compound
| Compound ID |
CP0440658
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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-1-oxo-3-phenylpropan-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]-4-methyl-1-oxopentan-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 |
C86H127N13O28S
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| Molecular Weight |
1823.092
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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(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)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C86H127N13O28S/c1-4-5-28-63(81(113)99-70(51-78(109)110)85(117)96-65(79(87)111)47-57-25-19-18-20-26-57)95-83(115)68(49-59-52-90-62-29-24-23-27-61(59)62)93-73(102)53-91-80(112)66(46-56(2)3)97-82(114)67(48-58-32-34-60(35-33-58)127-128(120,121)122)98-84(116)69(50-77(107)108)94-75(104)55-126-45-43-124-41-39-89-74(103)54-125-44-42-123-40-38-88-71(100)37-36-64(86(118)119)92-72(101)30-21-16-14-12-10-8-6-7-9-11-13-15-17-22-31-76(105)106/h18-20,23-27,29,32-35,52,56,63-70,90H,4-17,21-22,28,30-31,36-51,53-55H2,1-3H3,(H2,87,111)(H,88,100)(H,89,103)(H,91,112)(H,92,101)(H,93,102)(H,94,104)(H,95,115)(H,96,117)(H,97,114)(H,98,116)(H,99,113)(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 |
LXWCNCKGNPJZAA-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