General Information of the Compound
| Compound ID |
CP0942089
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| Compound Name |
1-(2,3-Dimethyl-3a,7a-dihydro-1H-indol-6-yl)-3-{(1R,2S)-2-[(S)-3-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-urea
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| Structure |
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| Formula |
C30H39FN4O
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| Molecular Weight |
490.667
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| Canonical SMILES |
Cc1[nH]c2cc(NC(=O)N[C@@H]3CCCC[C@H]3CN3CCC[C@@H](Cc4ccc(F)cc4)C3)ccc2c1C
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| InChI |
InChI=1S/C30H39FN4O/c1-20-21(2)32-29-17-26(13-14-27(20)29)33-30(36)34-28-8-4-3-7-24(28)19-35-15-5-6-23(18-35)16-22-9-11-25(31)12-10-22/h9-14,17,23-24,28,32H,3-8,15-16,18-19H2,1-2H3,(H2,33,34,36)/t23-,24-,28+/m0/s1
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| InChIKey |
QJHXQMJXEVMHTH-IBGGVINMSA-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