General Information of the Compound
| Compound ID |
CP0411025
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| Compound Name |
US8470816, 318
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| Structure |
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| Formula |
C26H29BrCl2N4O3
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| Molecular Weight |
596.353
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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)c1ccc(Br)cn1
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| InChI |
InChI=1S/C26H29BrCl2N4O3/c1-16(34)32-10-7-17(8-11-32)25(35)33-12-9-24(20(15-33)18-3-5-21(28)22(29)13-18)31(2)26(36)23-6-4-19(27)14-30-23/h3-6,13-14,17,20,24H,7-12,15H2,1-2H3/t20-,24+/m0/s1
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| InChIKey |
WQUXLRVVRRBKCO-GBXCKJPGSA-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