General Information of the Compound
| Compound ID |
CP0399462
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| Compound Name |
3-[[2-[5-(1-adamantyl)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-1,3,4-benzotriazepin-3-yl]acetyl]amino]benzoic acid
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| Structure |
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| Formula |
C33H38N4O5
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| Molecular Weight |
570.69
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| Canonical SMILES |
CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)C(O)=O)C1=O)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C33H38N4O5/c1-32(2,3)27(38)18-36-26-10-5-4-9-25(26)29(33-15-20-11-21(16-33)13-22(12-20)17-33)35-37(31(36)42)19-28(39)34-24-8-6-7-23(14-24)30(40)41/h4-10,14,20-22H,11-13,15-19H2,1-3H3,(H,34,39)(H,40,41)
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| InChIKey |
ZJQCLCIESPIJML-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