General Information of the Compound
| Compound ID |
CP0918893
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| Compound Name |
2,6-Dimethyl-4-[3-(3-{2-[1-(2-nitro-phenyl)-piperidin-4-ylamino]-ethyl}-ureido)-phenyl]-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
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| Formula |
C31H38N6O7
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| Molecular Weight |
606.68
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| Canonical SMILES |
COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(NC(=O)NCCNC2CCN(c3ccccc3[N+](=O)[O-])CC2)c1
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| InChI |
InChI=1S/C31H38N6O7/c1-19-26(29(38)43-3)28(27(20(2)34-19)30(39)44-4)21-8-7-9-23(18-21)35-31(40)33-15-14-32-22-12-16-36(17-13-22)24-10-5-6-11-25(24)37(41)42/h5-11,18,22,28,32,38H,12-17H2,1-4H3,(H2,33,35,40)/b29-26+
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| InChIKey |
QQNJHHMVUURWQD-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