General Information of the Compound
| Compound ID |
CP0491759
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| Compound Name |
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(4R)-5-[[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]-4-[[2-(4-hydroxyphenyl)acetyl]amino]-5-oxopentyl]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 |
C82H122N12O22
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| Molecular Weight |
1627.94
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)NC(=O)Cc1ccc(O)cc1)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/C82H122N12O22/c1-4-5-29-64(80(109)94(3)68(52-76(104)105)81(110)93(2)67(77(83)106)49-57-26-19-18-20-27-57)92-79(108)66(51-59-53-87-62-30-24-23-28-61(59)62)91-72(99)54-88-78(107)63(89-71(98)50-58-34-36-60(95)37-35-58)31-25-40-84-73(100)55-115-47-46-114-44-42-86-74(101)56-116-48-45-113-43-41-85-69(96)39-38-65(82(111)112)90-70(97)32-21-16-14-12-10-8-6-7-9-11-13-15-17-22-33-75(102)103/h18-20,23-24,26-28,30,34-37,53,63-68,87,95H,4-17,21-22,25,29,31-33,38-52,54-56H2,1-3H3,(H2,83,106)(H,84,100)(H,85,96)(H,86,101)(H,88,107)(H,89,98)(H,90,97)(H,91,99)(H,92,108)(H,102,103)(H,104,105)(H,111,112)/t63-,64+,65+,66+,67+,68-/m1/s1
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| InChIKey |
FDDCPVCEEAPPMX-OUMKONITSA-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