General Information of the Compound
| Compound ID |
CP0473467
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| Compound Name |
(+/-)-(3SR,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-(tetrahydro-2H-pyran-4-yl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic Acid
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| Structure |
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| Formula |
C24H18ClN3O3
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| Molecular Weight |
431.879
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| Canonical SMILES |
OC(=O)c1ccc2C3=NN([C@H]([C@H]3CCc2c1)C1OC=CC=C1)c1ccc(C#N)c(Cl)c1
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| InChI |
InChI=1S/C24H18ClN3O3/c25-20-12-17(7-4-16(20)13-26)28-23(21-3-1-2-10-31-21)19-9-5-14-11-15(24(29)30)6-8-18(14)22(19)27-28/h1-4,6-8,10-12,19,21,23H,5,9H2,(H,29,30)/t19-,21?,23+/m0/s1
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| InChIKey |
DQHHUEYMKOMMQD-AVAATZNPSA-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