General Information of the Compound
| Compound ID |
CP0435583
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| Compound Name |
3-[[2-[5-cyclohexyl-1-[2-(2-methylcyclopentyl)-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 |
CC1CCCC1C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)C(O)=O)C1=O)C1CCCCC1
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| InChI |
InChI=1S/C31H36N4O5/c1-20-9-7-15-24(20)27(36)18-34-26-16-6-5-14-25(26)29(21-10-3-2-4-11-21)33-35(31(34)40)19-28(37)32-23-13-8-12-22(17-23)30(38)39/h5-6,8,12-14,16-17,20-21,24H,2-4,7,9-11,15,18-19H2,1H3,(H,32,37)(H,38,39)
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| InChIKey |
ZRUPEKXQFRVJGS-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