General Information of the Compound
| Compound ID |
CP0452279
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| Compound Name |
(6aR,13bS)-11-chloro-7-methyl-4-(3-(trifluoromethoxy)phenyl)-6,6a,7,8,9,13b-hexahydro-5H-benzo[d]naphtho[2,1-b]azepin-12-ol
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| Structure |
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| Formula |
C26H23ClF3NO2
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| Molecular Weight |
473.922
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| Canonical SMILES |
CN1CCc2cc(Cl)c(O)cc2[C@@H]2[C@H]1CCc1c2cccc1-c1cccc(OC(F)(F)F)c1
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| InChI |
InChI=1S/C26H23ClF3NO2/c1-31-11-10-16-13-22(27)24(32)14-21(16)25-20-7-3-6-18(19(20)8-9-23(25)31)15-4-2-5-17(12-15)33-26(28,29)30/h2-7,12-14,23,25,32H,8-11H2,1H3/t23-,25-/m1/s1
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| InChIKey |
VRUUWJUSPIOSIG-ILBGXUMGSA-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: PT01195, D(1A) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor