General Information of the Compound
| Compound ID |
CP0573032
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| Compound Name |
3-(2-methoxyphenyl)-9-[3-[[4-methyl-5-(4-thiophen-3-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
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| Structure |
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| Formula |
C32H39N5OS2
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| Molecular Weight |
573.832
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| Canonical SMILES |
COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccc(cc4)-c4ccsc4)n3C)CC2)CC1
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| InChI |
InChI=1S/C32H39N5OS2/c1-35-30(26-10-8-25(9-11-26)27-12-23-39-24-27)33-34-31(35)40-22-5-17-36-18-13-32(14-19-36)15-20-37(21-16-32)28-6-3-4-7-29(28)38-2/h3-4,6-12,23-24H,5,13-22H2,1-2H3
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| InChIKey |
RVQUGXAQXRVIGJ-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