General Information of the Compound
| Compound ID |
CP0429693
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| Compound Name |
US8470816, 91
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| Structure |
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| Formula |
C29H29Cl2F6N3O3
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| Molecular Weight |
652.463
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| Canonical SMILES |
CN([C@@H]1CCN(C[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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| InChI |
InChI=1S/C29H29Cl2F6N3O3/c1-16(41)39-8-5-17(6-9-39)27(43)40-10-7-25(22(15-40)18-3-4-23(30)24(31)13-18)38(2)26(42)19-11-20(28(32,33)34)14-21(12-19)29(35,36)37/h3-4,11-14,17,22,25H,5-10,15H2,1-2H3/t22-,25+/m0/s1
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| InChIKey |
PLMUPHYPECRQJW-WIOPSUGQSA-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
Protein ID: PT06703, Tachykinin-3