General Information of the Compound
| Compound ID |
CP0919890
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| Compound Name |
4-(3-{3-[3-(4-Cyclohexyl-piperazin-1-yl)-propyl]-thioureido}-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
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| Formula |
C31H45N5O4S
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| Molecular Weight |
583.799
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| Canonical SMILES |
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(S)=N/CCCN2CCN(C3CCCCC3)CC2)c1
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| InChI |
InChI=1S/C31H45N5O4S/c1-21-26(29(37)39-3)28(27(22(2)33-21)30(38)40-4)23-10-8-11-24(20-23)34-31(41)32-14-9-15-35-16-18-36(19-17-35)25-12-6-5-7-13-25/h8,10-11,20,25,28,37H,5-7,9,12-19H2,1-4H3,(H2,32,34,41)/b29-26+
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| InChIKey |
QCNFVFRZRPUYAO-PBBVDAKRSA-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