General Information of the Compound
| Compound ID |
CP0949765
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| Compound Name |
1-(3-{3-[3-(4-Cyclohexyl-piperazin-1-yl)-propyl]-thioureido}-phenyl)-3,5-dimethyl-1,4-dihydro-pyrazine-2,6-dicarboxylic acid dimethyl ester
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| Formula |
C30H44N6O4S
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| Molecular Weight |
584.787
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| Canonical SMILES |
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(N/C(S)=N/CCCN2CCN(C3CCCCC3)CC2)c1
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| InChI |
InChI=1S/C30H44N6O4S/c1-21-26(28(37)39-3)36(27(22(2)32-21)29(38)40-4)25-13-8-10-23(20-25)33-30(41)31-14-9-15-34-16-18-35(19-17-34)24-11-6-5-7-12-24/h8,10,13,20,24,37H,5-7,9,11-12,14-19H2,1-4H3,(H2,31,33,41)/b28-26+
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| InChIKey |
YWHWSSAOCVODQE-BYCLXTJYSA-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