General Information of the Compound
| Compound ID |
CP0404653
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| Compound Name |
1-(4-methylphenyl)-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
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| Structure |
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| Formula |
C23H29N7S
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| Molecular Weight |
435.601
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| Canonical SMILES |
Cc1ccc(cc1)N1CCC2CN(CCCSc3nnc(-c4cnccn4)n3C)CC12
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| InChI |
InChI=1S/C23H29N7S/c1-17-4-6-19(7-5-17)30-12-8-18-15-29(16-21(18)30)11-3-13-31-23-27-26-22(28(23)2)20-14-24-9-10-25-20/h4-7,9-10,14,18,21H,3,8,11-13,15-16H2,1-2H3
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| InChIKey |
WXPNHKQJDJARLG-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2