General Information of the Compound
| Compound ID |
CP0445903
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| Compound Name |
N-[3-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)anilino]-3-oxopropyl]-5-(dithiolan-3-yl)pentanamide
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| Structure |
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| Formula |
C28H31N7O3S2
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| Molecular Weight |
577.736
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| Canonical SMILES |
Nc1nc(cn2c1nn(-c1ccccc1)c2=O)-c1ccc(NC(=O)CCNC(=O)CCCCC2CCSS2)cc1
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| InChI |
InChI=1S/C28H31N7O3S2/c29-26-27-33-35(21-6-2-1-3-7-21)28(38)34(27)18-23(32-26)19-10-12-20(13-11-19)31-25(37)14-16-30-24(36)9-5-4-8-22-15-17-39-40-22/h1-3,6-7,10-13,18,22H,4-5,8-9,14-17H2,(H2,29,32)(H,30,36)(H,31,37)
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| InChIKey |
PSDRVKSUMXGOJT-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: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3