General Information of the Compound
| Compound ID |
CP0456177
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| Compound Name |
2-(tert-butylamino)-N-(2-(4-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-1,4-diazepan-1-yl)ethyl)nicotinamide
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| Structure |
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| Formula |
C26H37N5O3
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| Molecular Weight |
467.614
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| Canonical SMILES |
CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
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| InChI |
InChI=1S/C26H37N5O3/c1-26(2,3)29-24-21(8-6-11-27-24)25(32)28-12-15-30-13-7-14-31(17-16-30)18-20-19-33-22-9-4-5-10-23(22)34-20/h4-6,8-11,20H,7,12-19H2,1-3H3,(H,27,29)(H,28,32)
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| InChIKey |
IPSCUIDJZTXJJO-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: PT01650, Alpha-2A adrenergic receptor
Protein ID: PT02026, Alpha-2B adrenergic receptor
Protein ID: PT01598, Alpha-2C adrenergic receptor