General Information of the Compound
| Compound ID |
CP0911234
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| Compound Name |
2-(5-cyclohexyl-1-(3,3-dimethyl-2-oxo-butyl)-2-oxo-1,2-dihydro-3H-1,3,4-benzotriazepin-3-yl)-N-(3-hydroxymethyl-phenyl)-acetamide
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| Structure |
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| Formula |
C29H36N4O4
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| Molecular Weight |
504.631
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| Canonical SMILES |
CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CO)c2)N=C(C2CCCCC2)c2ccccc21
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| InChI |
InChI=1S/C29H36N4O4/c1-29(2,3)25(35)17-32-24-15-8-7-14-23(24)27(21-11-5-4-6-12-21)31-33(28(32)37)18-26(36)30-22-13-9-10-20(16-22)19-34/h7-10,13-16,21,34H,4-6,11-12,17-19H2,1-3H3,(H,30,36)
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| InChIKey |
PDRVOVGGVWYEHZ-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