General Information of the Compound
| Compound ID |
CP0512994
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| Compound Name |
US9416127, 31
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| Structure |
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| Formula |
C21H23N5O3
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| Molecular Weight |
393.447
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| Canonical SMILES |
CCOc1cccc(c1)-n1ncc(n1)C(=O)Nc1ccc(cc1)[C@H]1CNCCO1
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| InChI |
InChI=1S/C21H23N5O3/c1-2-28-18-5-3-4-17(12-18)26-23-13-19(25-26)21(27)24-16-8-6-15(7-9-16)20-14-22-10-11-29-20/h3-9,12-13,20,22H,2,10-11,14H2,1H3,(H,24,27)/t20-/m1/s1
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| InChIKey |
DBZOBWFVVBYJGJ-HXUWFJFHSA-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