General Information of the Compound
| Compound ID |
CP0512927
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| Compound Name |
US10501411, Example 55
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| Structure |
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| Formula |
C18H17N3O
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| Molecular Weight |
291.354
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| Canonical SMILES |
O=C(Nc1ccc(cc1)C1CCNC1)c1ccc(cc1)C#N
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| InChI |
InChI=1S/C18H17N3O/c19-11-13-1-3-15(4-2-13)18(22)21-17-7-5-14(6-8-17)16-9-10-20-12-16/h1-8,16,20H,9-10,12H2,(H,21,22)
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| InChIKey |
LZUKBOSABJKGCG-UHFFFAOYSA-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: PT03226, Trace amine-associated receptor 1
Protein ID: PT03501, Trace amine-associated receptor 1