General Information of the Compound
| Compound ID |
CP0918907
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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-(2-ethoxy-ethylamino)-phenyl)-acetamide
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| Structure |
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| Formula |
C32H43N5O4
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| Molecular Weight |
561.727
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| Canonical SMILES |
CCOCCNc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
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| InChI |
InChI=1S/C32H43N5O4/c1-5-41-19-18-33-24-14-11-15-25(20-24)34-29(39)22-37-31(40)36(21-28(38)32(2,3)4)27-17-10-9-16-26(27)30(35-37)23-12-7-6-8-13-23/h9-11,14-17,20,23,33H,5-8,12-13,18-19,21-22H2,1-4H3,(H,34,39)
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| InChIKey |
JWOBDIHWYPNGGO-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