General Information of the Compound
| Compound ID |
CP0502625
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| Compound Name |
propan-2-yl 1,1-dimethyl-3-[4-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
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| Structure |
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| Formula |
C32H39N3O4
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| Molecular Weight |
529.681
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| Canonical SMILES |
CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c1ccccc21)C(=O)c1ccc(OCCCN2CCCC2)cc1
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| InChI |
InChI=1S/C32H39N3O4/c1-22(2)39-31(37)26-20-35(21-32(3,4)28-25-10-5-6-11-27(25)33-29(26)28)30(36)23-12-14-24(15-13-23)38-19-9-18-34-16-7-8-17-34/h5-6,10-15,20,22,33H,7-9,16-19,21H2,1-4H3
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| InChIKey |
BXIRYBMZMOSQOI-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