General Information of the Compound
| Compound ID |
CP0505798
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| Compound Name |
(+/-)-(3RS,3aRS)-2-(4-Cyanophenyl)-3-(4-fluorophenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic Acid
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| Structure |
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| Formula |
C25H18FN3O2
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| Molecular Weight |
411.436
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| Canonical SMILES |
OC(=O)c1ccc2C3=NN([C@H]([C@H]3CCc2c1)c1ccc(F)cc1)c1ccc(cc1)C#N
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| InChI |
InChI=1S/C25H18FN3O2/c26-19-7-3-16(4-8-19)24-22-12-5-17-13-18(25(30)31)6-11-21(17)23(22)28-29(24)20-9-1-15(14-27)2-10-20/h1-4,6-11,13,22,24H,5,12H2,(H,30,31)/t22-,24-/m0/s1
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| InChIKey |
NTGASVUOFUVNSQ-UPVQGACJSA-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