General Information of the Compound
| Compound ID |
CP0244580
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| Compound Name |
(1S,5R)-3-(3-{[4-Methyl-5-(2-methyl-3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}propyl)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo-[3.1.0]hexane
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| Structure |
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| Formula |
C24H26F3N5S
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| Molecular Weight |
473.568
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| Canonical SMILES |
Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@@]3(C2)c2ccc(cc2)C(F)(F)F)n1C
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| InChI |
InChI=1S/C24H26F3N5S/c1-16-20(5-3-10-28-16)21-29-30-22(31(21)2)33-12-4-11-32-14-19-13-23(19,15-32)17-6-8-18(9-7-17)24(25,26)27/h3,5-10,19H,4,11-15H2,1-2H3/t19-,23+/m0/s1
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| InChIKey |
WHGLFZPJAYDODK-WMZHIEFXSA-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