General Information of the Compound
Compound ID |
CP0453037
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Compound Name |
8-chloro-11-[4-(2,2-difluoro-benzo[1,3]dioxol-4-ylmethyl)-piperazin-1-yl]-5H-dibenzo[b,e][1,4]diazepine
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Structure |
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Formula |
C25H21ClF2N4O2
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Molecular Weight |
482.918
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Canonical SMILES |
FC1(F)Oc2cccc(CN3CCN(CC3)C3=Nc4cc(Cl)ccc4Nc4ccccc34)c2O1
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InChI |
InChI=1S/C25H21ClF2N4O2/c26-17-8-9-20-21(14-17)30-24(18-5-1-2-6-19(18)29-20)32-12-10-31(11-13-32)15-16-4-3-7-22-23(16)34-25(27,28)33-22/h1-9,14,29H,10-13,15H2
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InChIKey |
KWRGIOCXQHUGEL-UHFFFAOYSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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