General Information of the Compound
| Compound ID |
CP0410942
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| Compound Name |
1-[6-fluoro-3-[(3R)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
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| Structure |
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| Formula |
C23H28FN5O3S
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| Molecular Weight |
473.574
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| Canonical SMILES |
C[C@@H]1CN(CCN1S(C)(=O)=O)C(=O)c1cnc2ccc(F)cc2c1N1CCC(C)(CC1)C#N
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| InChI |
InChI=1S/C23H28FN5O3S/c1-16-14-28(10-11-29(16)33(3,31)32)22(30)19-13-26-20-5-4-17(24)12-18(20)21(19)27-8-6-23(2,15-25)7-9-27/h4-5,12-13,16H,6-11,14H2,1-3H3/t16-/m1/s1
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| InChIKey |
UMLAYJWEEJPHPP-MRXNPFEDSA-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