General Information of the Compound
| Compound ID |
CP0101307
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| Compound Name |
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-(4-tert-butylphenyl)ethan-1-ol
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| Structure |
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| Formula |
C30H35FN2O
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| Molecular Weight |
458.621
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| Canonical SMILES |
CC(C)(C)c1ccc(C[C@H](O)[C@H]2CCCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)cc1
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| InChI |
InChI=1S/C30H35FN2O/c1-29(2,3)22-10-8-20(9-11-22)16-28(34)26-7-5-6-23-17-27-21(18-30(23,26)4)19-32-33(27)25-14-12-24(31)13-15-25/h8-15,17,19,26,28,34H,5-7,16,18H2,1-4H3/t26-,28+,30+/m1/s1
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| InChIKey |
CIIXRFPGCXAKMO-BOACMQGQSA-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