General Information of the Compound
| Compound ID |
CP0378819
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| Compound Name |
3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-7-(2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepine
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| Structure |
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| Formula |
C27H30F2N6S
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| Molecular Weight |
508.642
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| Canonical SMILES |
Cc1cc(-c2ccc3CCN(CCCSc4nnc(-c5ccc(F)c(F)c5)n4C)CCc3c2)n(C)n1
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| InChI |
InChI=1S/C27H30F2N6S/c1-18-15-25(34(3)32-18)21-6-5-19-9-12-35(13-10-20(19)16-21)11-4-14-36-27-31-30-26(33(27)2)22-7-8-23(28)24(29)17-22/h5-8,15-17H,4,9-14H2,1-3H3
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| InChIKey |
KEOZDNQHXGUGES-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