General Information of the Compound
| Compound ID |
CP0441097
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| Compound Name |
US9181253, 120c
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| Structure |
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| Formula |
C16H20ClN5O2
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| Molecular Weight |
349.822
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| Canonical SMILES |
CC(Nc1nc(Cl)nc2n(cnc12)[C@]12C[C@H]1[C@@H](O)[C@@H](O)C2)C1CC1
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| InChI |
InChI=1S/C16H20ClN5O2/c1-7(8-2-3-8)19-13-11-14(21-15(17)20-13)22(6-18-11)16-4-9(16)12(24)10(23)5-16/h6-10,12,23-24H,2-5H2,1H3,(H,19,20,21)/t7?,9-,10-,12+,16-/m0/s1
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| InChIKey |
VQHDZPUUACJTOO-BOOVYONZSA-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: PT00840, Adenosine receptor A1
Protein ID: PT01279, Adenosine receptor A3