General Information of the Compound
| Compound ID |
CP0938838
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| Compound Name |
(S)-4-(3-((6-fluoro-3'-((3-methylpiperazin-1-yl)methyl)biphenyl-3-yl)methylcarbamoyl)benzyl)-1,1-dimethylpiperazin-1-ium
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| Structure |
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| Formula |
C33H43FIN5O
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| Molecular Weight |
671.643
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| Canonical SMILES |
C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CCN1.[I-]
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| InChI |
InChI=1S/C33H42FN5O.HI/c1-25-22-38(13-12-35-25)24-27-6-4-8-29(18-27)31-20-26(10-11-32(31)34)21-36-33(40)30-9-5-7-28(19-30)23-37-14-16-39(2,3)17-15-37;/h4-11,18-20,25,35H,12-17,21-24H2,1-3H3;1H/t25-;/m0./s1
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| InChIKey |
LAWOSJNSDDHWRN-UQIIZPHYSA-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