General Information of the Compound
| Compound ID |
CP0427986
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| Compound Name |
US8470816, 292
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| Structure |
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| Formula |
C30H35Cl2N3O3
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| Molecular Weight |
556.534
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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(cc1)C1CC1
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| InChI |
InChI=1S/C30H35Cl2N3O3/c1-19(36)34-14-11-23(12-15-34)30(38)35-16-13-28(25(18-35)24-9-10-26(31)27(32)17-24)33(2)29(37)22-7-5-21(6-8-22)20-3-4-20/h5-10,17,20,23,25,28H,3-4,11-16,18H2,1-2H3/t25-,28+/m0/s1
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| InChIKey |
UUPZBGPDEPZRNL-LBNVMWSVSA-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