General Information of the Compound
| Compound ID |
CP0519946
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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-(2-methoxy-6-propan-2-ylphenoxy)ethanone
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| Structure |
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| Formula |
C30H39N5O5
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| Molecular Weight |
549.672
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| Canonical SMILES |
COc1cc2nc(nc(N)c2cc1OC)N1CCN([C@H]2CCCC[C@@H]12)C(=O)COc1c(OC)cccc1C(C)C
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| InChI |
InChI=1S/C30H39N5O5/c1-18(2)19-9-8-12-24(37-3)28(19)40-17-27(36)34-13-14-35(23-11-7-6-10-22(23)34)30-32-21-16-26(39-5)25(38-4)15-20(21)29(31)33-30/h8-9,12,15-16,18,22-23H,6-7,10-11,13-14,17H2,1-5H3,(H2,31,32,33)/t22-,23+/m0/s1
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| InChIKey |
XPMVBFIBOSIETN-XZOQPEGZSA-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