General Information of the Compound
| Compound ID |
CP0046293
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| Compound Name |
propan-2-yl 1,1-dimethyl-3-[4-(3-morpholin-4-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
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| Structure |
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| Formula |
C32H39N3O5
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| Molecular Weight |
545.68
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| Canonical SMILES |
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCCN2CCOCC2)cc1
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| InChI |
InChI=1S/C32H39N3O5/c1-22(2)40-31(37)26-20-35(21-32(3,4)28-25-8-5-6-9-27(25)33-29(26)28)30(36)23-10-12-24(13-11-23)39-17-7-14-34-15-18-38-19-16-34/h5-6,8-13,20,22,33H,7,14-19,21H2,1-4H3
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| InChIKey |
CCNIWPQOOWKWHQ-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: PT01286, Bile acid receptor
Protein ID: PT06303, Bile acid receptor