General Information of the Compound
| Compound ID |
CP0039025
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| Compound Name |
4-(3-{[4-Methyl-5-(4-pyridazinyl)-4H-1,2,4-triazol-3-yl]thio}-propyl)-1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octane
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| Structure |
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| Formula |
C24H27F3N6S
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| Molecular Weight |
488.583
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| Canonical SMILES |
Cn1c(SCCCN2CCC3CC3(CC2)c2ccc(cc2)C(F)(F)F)nnc1-c1ccnnc1
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| InChI |
InChI=1S/C24H27F3N6S/c1-32-21(17-7-10-28-29-16-17)30-31-22(32)34-14-2-11-33-12-8-20-15-23(20,9-13-33)18-3-5-19(6-4-18)24(25,26)27/h3-7,10,16,20H,2,8-9,11-15H2,1H3
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| InChIKey |
AYDQEBMCUGUQLW-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