General Information of the Compound
| Compound ID |
CP0463044
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| Compound Name |
3-[[2-[5-cyclohexyl-1-(2-cyclohexyl-2-oxoethyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
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| Structure |
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| Formula |
C31H36N4O5
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| Molecular Weight |
544.652
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| Canonical SMILES |
OC(=O)c1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCCC3)C2=O)c1
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| InChI |
InChI=1S/C31H36N4O5/c36-27(21-10-3-1-4-11-21)19-34-26-17-8-7-16-25(26)29(22-12-5-2-6-13-22)33-35(31(34)40)20-28(37)32-24-15-9-14-23(18-24)30(38)39/h7-9,14-18,21-22H,1-6,10-13,19-20H2,(H,32,37)(H,38,39)
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| InChIKey |
VDUORUDYIONOJC-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