General Information of the Compound
| Compound ID |
CP0469290
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| Compound Name |
1-{(S)-1-[2-(2,4-Dichloro-phenyl)-ethyl]-piperidin-3-ylmethyl}-3-[3-ethyl-5-(1-methyl-1H-tetrazol-5-yl)-phenyl]-urea
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| Structure |
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| Formula |
C25H31Cl2N7O
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| Molecular Weight |
516.477
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| Canonical SMILES |
CCc1cc(NC(=O)NC[C@@H]2CCCN(CCc3ccc(Cl)cc3Cl)C2)cc(c1)-c1nnnn1C
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| InChI |
InChI=1S/C25H31Cl2N7O/c1-3-17-11-20(24-30-31-32-33(24)2)13-22(12-17)29-25(35)28-15-18-5-4-9-34(16-18)10-8-19-6-7-21(26)14-23(19)27/h6-7,11-14,18H,3-5,8-10,15-16H2,1-2H3,(H2,28,29,35)/t18-/m0/s1
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| InChIKey |
IMIYWTMFIZBJJM-SFHVURJKSA-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