General Information of the Compound
| Compound ID |
CP0435586
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| Compound Name |
3-[[2-[1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-propan-2-yl-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
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| Structure |
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| Formula |
C26H30N4O5
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| Molecular Weight |
478.549
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| Canonical SMILES |
CC(C)C1=NN(CC(=O)Nc2cccc(c2)C(O)=O)C(=O)N(CC(=O)C(C)(C)C)c2ccccc12
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| InChI |
InChI=1S/C26H30N4O5/c1-16(2)23-19-11-6-7-12-20(19)29(14-21(31)26(3,4)5)25(35)30(28-23)15-22(32)27-18-10-8-9-17(13-18)24(33)34/h6-13,16H,14-15H2,1-5H3,(H,27,32)(H,33,34)
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| InChIKey |
VWHMIBZPSCSKIJ-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