General Information of the Compound
| Compound ID |
CP0435585
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| Compound Name |
3-[[2-[5-cyclopentyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
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| Structure |
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| Formula |
C28H32N4O5
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| Molecular Weight |
504.587
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| Canonical SMILES |
CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)C(O)=O)C1=O)C1CCCC1
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| InChI |
InChI=1S/C28H32N4O5/c1-28(2,3)23(33)16-31-22-14-7-6-13-21(22)25(18-9-4-5-10-18)30-32(27(31)37)17-24(34)29-20-12-8-11-19(15-20)26(35)36/h6-8,11-15,18H,4-5,9-10,16-17H2,1-3H3,(H,29,34)(H,35,36)
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| InChIKey |
PQYMKJVIPJSEGN-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