General Information of the Compound
| Compound ID |
CP0661519
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| Compound Name |
5-[5-({3-[(1R,5S/1S,5R)-1-(4-Bromophenyl)-3-azabicyclo[3.1.0]-hex-3-yl]propyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]-2-methylquinoline
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| Structure |
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| Formula |
C27H28BrN5S
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| Molecular Weight |
534.527
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| Canonical SMILES |
Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Br)cc5)C4)n3C)cccc2n1
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| InChI |
InChI=1S/C27H28BrN5S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17H2,1-2H3
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| InChIKey |
VUFRFPUOFHXBBM-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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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: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor