General Information of the Compound
| Compound ID |
CP0473466
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| Compound Name |
(+/-)-(3RS,3aRS)-2-(3-Chloro-4-cyanophenyl)-3-((S)-tetrahydrofuran-3-yl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic Acid
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| Structure |
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| Formula |
C23H20ClN3O3
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| Molecular Weight |
421.884
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| Canonical SMILES |
OC(=O)c1ccc2C3=NN([C@@H](C4CCCO4)[C@H]3CCc2c1)c1ccc(C#N)c(Cl)c1
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| InChI |
InChI=1S/C23H20ClN3O3/c24-19-11-16(6-3-15(19)12-25)27-22(20-2-1-9-30-20)18-8-4-13-10-14(23(28)29)5-7-17(13)21(18)26-27/h3,5-7,10-11,18,20,22H,1-2,4,8-9H2,(H,28,29)/t18-,20?,22+/m0/s1
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| InChIKey |
VCUGEIFFNXMUDX-VRTQEHCBSA-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