General Information of the Compound
| Compound ID |
CP0206908
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| Compound Name |
3-[(1R,3R)-1-(4-chlorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propanoic acid
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| Structure |
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| Formula |
C21H21ClN2O2
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| Molecular Weight |
368.864
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| Canonical SMILES |
C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CCC(O)=O)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C21H21ClN2O2/c1-13-12-17-16-4-2-3-5-18(16)23-20(17)21(24(13)11-10-19(25)26)14-6-8-15(22)9-7-14/h2-9,13,21,23H,10-12H2,1H3,(H,25,26)/t13-,21-/m1/s1
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| InChIKey |
BGWIRVUOHABHMB-LRTDBIEQSA-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
Protein ID: PT00886, Estrogen receptor
Protein ID: PT01172, Progesterone receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 25118.86 nM
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TI
LI
LO
TS
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