General Information of the Compound
| Compound ID |
CP0387803
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| Compound Name |
6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicotinic Acid
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| Structure |
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| Formula |
C25H23N5O2
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| Molecular Weight |
425.492
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| Canonical SMILES |
OC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
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| InChI |
InChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
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| InChIKey |
OKUDYOSQRBEFPD-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