General Information of the Compound
| Compound ID |
CP0440641
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| Compound Name |
18-[[(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]-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]-18-oxooctadecanoic acid
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| Structure |
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| Formula |
C71H102N10O19S
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| Molecular Weight |
1431.715
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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)CCCCCCCCCCCCCCCCC(O)=O)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/C71H102N10O19S/c1-6-7-30-53(70(95)81(5)59(43-64(88)89)71(96)80(4)58(65(72)90)40-47-27-21-20-22-28-47)77-68(93)56(41-49-44-73-52-31-26-25-29-51(49)52)76-61(83)45-74-66(91)54(38-46(2)3)78-67(92)55(39-48-34-36-50(37-35-48)100-101(97,98)99)79-69(94)57(42-63(86)87)75-60(82)32-23-18-16-14-12-10-8-9-11-13-15-17-19-24-33-62(84)85/h20-22,25-29,31,34-37,44,46,53-59,73H,6-19,23-24,30,32-33,38-43,45H2,1-5H3,(H2,72,90)(H,74,91)(H,75,82)(H,76,83)(H,77,93)(H,78,92)(H,79,94)(H,84,85)(H,86,87)(H,88,89)(H,97,98,99)/t53-,54-,55-,56-,57-,58-,59+/m0/s1
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| InChIKey |
OMMVFKVMBHUXHY-RIINPDRTSA-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