General Information of the Compound
| Compound ID |
CP0960884
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| Compound Name |
1-(4-(3,5-Difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl)-piperazin-1-yl)prop-2-en-1-one
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| Structure |
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| Formula |
C29H33F3N4O
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| Molecular Weight |
510.604
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| Canonical SMILES |
C=CC(=O)N1CCN(c2cc(F)c([C@@H]3c4[nH]c5ccccc5c4C[C@@H](C)N3CC(C)(C)F)c(F)c2)CC1
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| InChI |
InChI=1S/C29H33F3N4O/c1-5-25(37)35-12-10-34(11-13-35)19-15-22(30)26(23(31)16-19)28-27-21(20-8-6-7-9-24(20)33-27)14-18(2)36(28)17-29(3,4)32/h5-9,15-16,18,28,33H,1,10-14,17H2,2-4H3/t18-,28-/m1/s1
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| InChIKey |
MTNBWBAYMSGAQG-KWMCUTETSA-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