General Information of the Compound
| Compound ID |
CP0437077
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| Compound Name |
2-[4-[3-[[2-[5-cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]phenyl]imidazol-1-yl]acetic acid;hydrochloride
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| Structure |
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| Formula |
C33H38N6O5
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| Molecular Weight |
598.704
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| Canonical SMILES |
CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)-c2cn(CC(O)=O)cn2)C1=O)C1CCCCC1
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| InChI |
InChI=1S/C33H38N6O5.ClH/c1-33(2,3)28(40)18-38-27-15-8-7-14-25(27)31(22-10-5-4-6-11-22)36-39(32(38)44)19-29(41)35-24-13-9-12-23(16-24)26-17-37(21-34-26)20-30(42)43;/h7-9,12-17,21-22H,4-6,10-11,18-20H2,1-3H3,(H,35,41)(H,42,43);1H
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| InChIKey |
ZPXGCUDEXQNDBK-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