General Information of the Compound
| Compound ID |
CP0473468
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| Compound Name |
(+/-)-(3RS,3aSR)-2-(4-Cyano-3-(methoxymethyl)phenyl)-3-cyclopentyl-3,3a,4,5-tetrahydro-2H-benzo[g]indazole-7-carboxylic Acid
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| Structure |
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| Formula |
C26H27N3O3
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| Molecular Weight |
429.52
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| Canonical SMILES |
COCc1cc(ccc1C#N)N1N=C2[C@H](CCc3cc(ccc23)C(O)=O)[C@@H]1C1CCCC1
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| InChI |
InChI=1S/C26H27N3O3/c1-32-15-20-13-21(9-6-19(20)14-27)29-25(16-4-2-3-5-16)23-11-7-17-12-18(26(30)31)8-10-22(17)24(23)28-29/h6,8-10,12-13,16,23,25H,2-5,7,11,15H2,1H3,(H,30,31)/t23-,25-/m0/s1
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| InChIKey |
ZSUYITZYHVOSGB-ZCYQVOJMSA-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