General Information of the Compound
| Compound ID |
CP0475203
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| Compound Name |
3-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]propanoic acid
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| Structure |
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| Formula |
C31H38N4O5
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| Molecular Weight |
546.668
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| Canonical SMILES |
CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(CCC(O)=O)c2)C1=O)C1CCCCC1
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| InChI |
InChI=1S/C31H38N4O5/c1-31(2,3)26(36)19-34-25-15-8-7-14-24(25)29(22-11-5-4-6-12-22)33-35(30(34)40)20-27(37)32-23-13-9-10-21(18-23)16-17-28(38)39/h7-10,13-15,18,22H,4-6,11-12,16-17,19-20H2,1-3H3,(H,32,37)(H,38,39)
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| InChIKey |
KUMXVVRZKVAOBR-UHFFFAOYSA-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