General Information of the Compound
| Compound ID |
CP0493419
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| Compound Name |
US9416127, 36
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| Structure |
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| Formula |
C18H17BrN6O2
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| Molecular Weight |
429.278
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| Canonical SMILES |
Brc1ccc(nc1)-n1cc(nn1)C(=O)Nc1ccc(cc1)[C@H]1CNCCO1
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| InChI |
InChI=1S/C18H17BrN6O2/c19-13-3-6-17(21-9-13)25-11-15(23-24-25)18(26)22-14-4-1-12(2-5-14)16-10-20-7-8-27-16/h1-6,9,11,16,20H,7-8,10H2,(H,22,26)/t16-/m1/s1
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| InChIKey |
OKNNDDQYAYWGQC-MRXNPFEDSA-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