General Information of the Compound
| Compound ID |
CP0411371
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| Compound Name |
US8470816, 31
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| Structure |
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| Formula |
C33H35Cl2N3O3
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| Molecular Weight |
592.567
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| Canonical SMILES |
CN([C@@H]1CCN(CC1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O)C(=O)c1ccc(cc1)-c1ccccc1
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| InChI |
InChI=1S/C33H35Cl2N3O3/c1-22(39)37-17-14-26(15-18-37)33(41)38-19-16-31(28(21-38)27-12-13-29(34)30(35)20-27)36(2)32(40)25-10-8-24(9-11-25)23-6-4-3-5-7-23/h3-13,20,26,28,31H,14-19,21H2,1-2H3/t28?,31-/m1/s1
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| InChIKey |
KMXLXHFSSQDIGC-VPTMLEGASA-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