General Information of the Compound
| Compound ID |
CP0455276
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| Compound Name |
6-[4-(1-Benzylisoquinolin-4-yl)piperazin-1-yl]nicotinonitrile
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| Structure |
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| Formula |
C26H23N5
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| Molecular Weight |
405.505
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| Canonical SMILES |
N#Cc1ccc(nc1)N1CCN(CC1)c1cnc(Cc2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
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| InChIKey |
GYIIAGMRYYSGSS-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: PT02397, Protein smoothened
Protein ID: PT04361, Protein smoothened