General Information of the Compound
| Compound ID |
CP0495611
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| Compound Name |
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-naphthalen-2-ylethanone
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| Structure |
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| Formula |
C30H33N5O3
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| Molecular Weight |
511.626
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| Canonical SMILES |
COc1cc2nc(nc(N)c2cc1OC)N1CCN([C@H]2CCCC[C@@H]12)C(=O)Cc1ccc2ccccc2c1
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| InChI |
InChI=1S/C30H33N5O3/c1-37-26-17-22-23(18-27(26)38-2)32-30(33-29(22)31)35-14-13-34(24-9-5-6-10-25(24)35)28(36)16-19-11-12-20-7-3-4-8-21(20)15-19/h3-4,7-8,11-12,15,17-18,24-25H,5-6,9-10,13-14,16H2,1-2H3,(H2,31,32,33)/t24-,25+/m0/s1
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| InChIKey |
CMYABLZXUMAVKE-LOSJGSFVSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor