General Information of the Compound
| Compound ID |
CP0289638
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| Compound Name |
(R)-(5-Chloro-thiophen-2-yl)-[(4aR,5S)-1-(4-fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-methanol
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| Structure |
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| Formula |
C23H22ClFN2OS
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| Molecular Weight |
428.96
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| Canonical SMILES |
C[C@]12Cc3cnn(c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)s1)-c1ccc(F)cc1
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| InChI |
InChI=1S/C23H22ClFN2OS/c1-23-12-14-13-26-27(17-7-5-16(25)6-8-17)19(14)11-15(23)3-2-4-18(23)22(28)20-9-10-21(24)29-20/h5-11,13,18,22,28H,2-4,12H2,1H3/t18-,22-,23+/m1/s1
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| InChIKey |
DEOMFWBIPHAVQN-YSZBQJHXSA-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