General Information of the Compound
| Compound ID |
CP0060593
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| Compound Name |
propan-2-yl 1,1-dimethyl-3-[4-(2-morpholin-4-ylethoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
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| Structure |
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| Formula |
C31H37N3O5
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| Molecular Weight |
531.653
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| Canonical SMILES |
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCN2CCOCC2)cc1
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| InChI |
InChI=1S/C31H37N3O5/c1-21(2)39-30(36)25-19-34(20-31(3,4)27-24-7-5-6-8-26(24)32-28(25)27)29(35)22-9-11-23(12-10-22)38-18-15-33-13-16-37-17-14-33/h5-12,19,21,32H,13-18,20H2,1-4H3
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| InChIKey |
ZMUYJZWTONAUSI-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: PT06303, Bile acid receptor
Protein ID: PT01286, Bile acid receptor