General Information of the Compound
| Compound ID |
CP0455398
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| Compound Name |
6-[(S)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperazin-1-yl]nicotinonitrile
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| Structure |
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| Formula |
C26H24N6
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| Molecular Weight |
420.52
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| Canonical SMILES |
C[C@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N
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| InChI |
InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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| InChIKey |
AOYORYCIQQUHIQ-IBGZPJMESA-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: PT04361, Protein smoothened
Protein ID: PT02397, Protein smoothened