General Information of the Compound
| Compound ID |
CP0539643
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| Compound Name |
US8470816, 464
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| Structure |
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| Formula |
C27H32Cl3N3O2
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| Molecular Weight |
536.931
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| Canonical SMILES |
CN([C@@H]1CCN(CC2CCN(CC2)C(C)=O)C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C27H32Cl3N3O2/c1-18(34)33-13-9-19(10-14-33)16-32-12-11-26(23(17-32)21-5-8-24(29)25(30)15-21)31(2)27(35)20-3-6-22(28)7-4-20/h3-8,15,19,23,26H,9-14,16-17H2,1-2H3/t23-,26+/m0/s1
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| InChIKey |
YGWRUECJIONJNP-JYFHCDHNSA-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: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor