General Information of the Compound
| Compound ID |
CP0914890
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| Compound Name |
2-(1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-N-(3-methylamino-phenyl)-acetamide
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| Structure |
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| Formula |
C29H37N5O4
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| Molecular Weight |
519.646
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| Canonical SMILES |
CNc1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1
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| InChI |
InChI=1S/C29H37N5O4/c1-29(2,3)25(35)18-32-23-15-8-9-16-24(23)34(22-13-6-5-7-14-22)28(38)33(27(32)37)19-26(36)31-21-12-10-11-20(17-21)30-4/h8-12,15-17,22,30H,5-7,13-14,18-19H2,1-4H3,(H,31,36)
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| InChIKey |
GKODGPCMRMTNFB-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