General Information of the Compound
| Compound ID |
CP0886040
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| Compound Name |
2-(1-cyclohexyl-5-(3,3-dimethyl-2-oxo-butyl)-2,4-dioxo-1,2,4,5-tetrahydro-1,3,5-benzotriazepin-3-yl)-N-(3-(2-methyl-thiazol-4-yl)-phenyl)-acetamide
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| Structure |
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| Formula |
C32H37N5O4S
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| Molecular Weight |
587.746
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| Canonical SMILES |
Cc1nc(-c2cccc(NC(=O)CN3C(=O)N(CC(=O)C(C)(C)C)c4ccccc4N(C4CCCCC4)C3=O)c2)cs1
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| InChI |
InChI=1S/C32H37N5O4S/c1-21-33-25(20-42-21)22-11-10-12-23(17-22)34-29(39)19-36-30(40)35(18-28(38)32(2,3)4)26-15-8-9-16-27(26)37(31(36)41)24-13-6-5-7-14-24/h8-12,15-17,20,24H,5-7,13-14,18-19H2,1-4H3,(H,34,39)
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| InChIKey |
CIOVKGNUGVLAMD-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