General Information of the Compound
| Compound ID |
CP0473465
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| Compound Name |
(3R,3aR)-2-(3-Chloro-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 |
C25H17ClFN3O2
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| Molecular Weight |
445.881
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| Canonical SMILES |
OC(=O)c1ccc2C3=NN([C@H]([C@H]3CCc2c1)c1ccc(F)cc1)c1ccc(C#N)c(Cl)c1
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| InChI |
InChI=1S/C25H17ClFN3O2/c26-22-12-19(8-3-17(22)13-28)30-24(14-1-6-18(27)7-2-14)21-10-4-15-11-16(25(31)32)5-9-20(15)23(21)29-30/h1-3,5-9,11-12,21,24H,4,10H2,(H,31,32)/t21-,24-/m0/s1
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| InChIKey |
ABRSQONXUKMPNK-URXFXBBRSA-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