General Information of the Compound
| Compound ID |
CP0456823
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| Compound Name |
4-[(3-chloro-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)anilino)methyl]-7,8-difluoro-1H-quinolin-2-one
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| Structure |
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| Formula |
C22H15ClF2N6O
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| Molecular Weight |
452.852
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| Canonical SMILES |
Cn1ncc2c(ncnc12)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
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| InChI |
InChI=1S/C22H15ClF2N6O/c1-30-21-16(9-28-30)22(27-11-26-21)31(14-4-2-3-13(23)8-14)10-12-7-18(32)29-20-15(12)5-6-17(24)19(20)25/h2-9,11H,10H2,1H3,(H,29,32)
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| InChIKey |
FVSIJTPSJWTFGY-UHFFFAOYSA-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: PT01406, Nitric oxide synthase 1
Protein ID: PT01856, Nitric oxide synthase 3
Protein ID: PT01472, Nitric oxide synthase, inducible