General Information of the Compound
| Compound ID |
CP0376922
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| Compound Name |
(13aS)-12-bromo-9-butan-2-yloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
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| Structure |
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| Formula |
C22H26BrNO4
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| Molecular Weight |
448.357
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| Canonical SMILES |
CCC(C)Oc1c(O)cc(Br)c2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc12
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| InChI |
InChI=1S/C22H26BrNO4/c1-4-12(2)28-22-16-11-24-6-5-13-7-21(27-3)19(25)9-14(13)18(24)8-15(16)17(23)10-20(22)26/h7,9-10,12,18,25-26H,4-6,8,11H2,1-3H3/t12?,18-/m0/s1
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| InChIKey |
ZBZKFPABDUHJCS-ZJFPTPTDSA-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
Protein ID: PT00943, D(3) dopamine receptor