General Information of the Compound
| Compound ID |
CP0514646
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| Compound Name |
US9029370, 121
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| Structure |
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| Formula |
C18H17FN4O3
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| Molecular Weight |
356.357
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| Canonical SMILES |
COc1cc(cc(n1)C#N)C(=O)Nc1ccc(cc1F)[C@H]1CNCCO1
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| InChI |
InChI=1S/C18H17FN4O3/c1-25-17-8-12(6-13(9-20)22-17)18(24)23-15-3-2-11(7-14(15)19)16-10-21-4-5-26-16/h2-3,6-8,16,21H,4-5,10H2,1H3,(H,23,24)/t16-/m1/s1
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| InChIKey |
GAWBOVGPOLKVAZ-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