General Information of the Compound
| Compound ID |
CP0443779
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| Compound Name |
(2R,4aR,10aR)-2-[(3-phenylpyrazol-1-yl)methyl]-4-propyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazin-9-ol
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| Structure |
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| Formula |
C25H29N3O2
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| Molecular Weight |
403.526
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| Canonical SMILES |
CCCN1C[C@H](Cn2ccc(n2)-c2ccccc2)O[C@@H]2Cc3c(O)cccc3C[C@@H]12
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| InChI |
InChI=1S/C25H29N3O2/c1-2-12-27-16-20(17-28-13-11-22(26-28)18-7-4-3-5-8-18)30-25-15-21-19(14-23(25)27)9-6-10-24(21)29/h3-11,13,20,23,25,29H,2,12,14-17H2,1H3/t20-,23-,25-/m1/s1
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| InChIKey |
PYQMFEXIFSASPF-QFZRFWILSA-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