General Information of the Compound
| Compound ID |
CP0867235
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| Compound Name |
US9096596, 103
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| Structure |
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| Formula |
C22H21ClF3N5O
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| Molecular Weight |
463.891
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| Canonical SMILES |
CC(C)c1nc2c(c(-c3ccn[nH]3)n1)C[C@H](C)N(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
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| InChI |
InChI=1S/C22H21ClF3N5O/c1-11(2)20-28-17-10-31(12(3)9-14(17)19(29-20)16-7-8-27-30-16)21(32)13-5-4-6-15(18(13)23)22(24,25)26/h4-8,11-12H,9-10H2,1-3H3,(H,27,30)/t12-/m0/s1
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| InChIKey |
PWVJJRSFLFJEBW-LBPRGKRZSA-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: PT03917, P2X purinoceptor 7
Protein ID: PT01449, P2X purinoceptor 7