General Information of the Compound
| Compound ID |
CP0877928
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| Compound Name |
(3-(2-(1-cycloheptyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-acetylamino)-phenylsulfanyl)-acetic acid
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| Structure |
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| Formula |
C31H38N4O6S
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| Molecular Weight |
594.734
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| Canonical SMILES |
CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(SCC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
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| InChI |
InChI=1S/C31H38N4O6S/c1-31(2,3)26(36)18-33-24-15-8-9-16-25(24)35(22-12-6-4-5-7-13-22)30(41)34(29(33)40)19-27(37)32-21-11-10-14-23(17-21)42-20-28(38)39/h8-11,14-17,22H,4-7,12-13,18-20H2,1-3H3,(H,32,37)(H,38,39)
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| InChIKey |
ODMAYKFSTPTMKE-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