General Information of the Compound
| Compound ID |
CP0955712
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| Compound Name |
(S)-N-(1-(4-chloro-3-fluorophenyl)ethyl)-2-(3-oxo-8-(piperazin-1-yl)-[1,2,4]triazolo[4,3-a]pyrazin-2(3H)-yl)acetamide
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| Structure |
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| Formula |
C19H21ClFN7O2
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| Molecular Weight |
433.875
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| Canonical SMILES |
C[C@H](NC(=O)Cn1nc2c(N3CCNCC3)nccn2c1=O)c1ccc(Cl)c(F)c1
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| InChI |
InChI=1S/C19H21ClFN7O2/c1-12(13-2-3-14(20)15(21)10-13)24-16(29)11-28-19(30)27-9-6-23-17(18(27)25-28)26-7-4-22-5-8-26/h2-3,6,9-10,12,22H,4-5,7-8,11H2,1H3,(H,24,29)/t12-/m0/s1
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| InChIKey |
XWOLJZNSTOKHPS-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: PT06277, Probable G-protein coupled receptor 139
Protein ID: PT06789, Probable G-protein coupled receptor 139