General Information of the Compound
| Compound ID |
CP0462212
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| Compound Name |
US10112937, Example 404
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| Structure |
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| Formula |
C19H18ClF3N6O
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| Molecular Weight |
438.841
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| Canonical SMILES |
CCn1ccc(n1)-n1nnc2CN([C@@H](C)Cc12)C(=O)c1cccc(c1Cl)C(F)(F)F
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| InChI |
InChI=1S/C19H18ClF3N6O/c1-3-27-8-7-16(25-27)29-15-9-11(2)28(10-14(15)24-26-29)18(30)12-5-4-6-13(17(12)20)19(21,22)23/h4-8,11H,3,9-10H2,1-2H3/t11-/m0/s1
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| InChIKey |
JKXUCUMFOJGLGA-NSHDSACASA-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: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7