General Information of the Compound
| Compound ID |
CP0472579
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| Compound Name |
US8470816, 21
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| Structure |
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| Formula |
C28H33Cl2N3O4
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| Molecular Weight |
546.495
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| Canonical SMILES |
COc1ccc(cc1)C(=O)N(C)[C@@H]1CCN(CC1c1ccc(Cl)c(Cl)c1)C(=O)C1CCN(CC1)C(C)=O
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| InChI |
InChI=1S/C28H33Cl2N3O4/c1-18(34)32-13-10-20(11-14-32)28(36)33-15-12-26(23(17-33)21-6-9-24(29)25(30)16-21)31(2)27(35)19-4-7-22(37-3)8-5-19/h4-9,16,20,23,26H,10-15,17H2,1-3H3/t23?,26-/m1/s1
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| InChIKey |
OAVNGCZBHRXUGH-ANWICMFUSA-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