General Information of the Compound
| Compound ID |
CP0904501
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| Compound Name |
4,4-difluoro-N-((1S)-3-(4-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclohexanecarboxamide
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| Structure |
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| Formula |
C28H42ClF2N5O
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| Molecular Weight |
538.127
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| Canonical SMILES |
Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)CC1.Cl
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| InChI |
InChI=1S/C28H41F2N5O.ClH/c1-19(2)26-33-32-21(4)35(26)24-12-16-34(17-13-24)20(3)18-25(22-8-6-5-7-9-22)31-27(36)23-10-14-28(29,30)15-11-23;/h5-9,19-20,23-25H,10-18H2,1-4H3,(H,31,36);1H/t20?,25-;/m0./s1
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| InChIKey |
YNPNDZCAIVVHTC-ANXYTEBKSA-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
Protein ID: PT00903, C-C chemokine receptor type 5
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2