General Information of the Compound
| Compound ID |
CP0003816
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| Compound Name |
5-chloro-3-(3-fluorophenyl)-2-[(2S)-1-(7H-purin-6-yl)pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
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| Structure |
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| Formula |
C21H16ClFN8O
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| Molecular Weight |
450.865
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| Canonical SMILES |
Fc1cccc(c1)-n1c(nn2ccc(Cl)c2c1=O)[C@@H]1CCCN1c1ncnc2[nH]cnc12
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| InChI |
InChI=1S/C21H16ClFN8O/c22-14-6-8-30-17(14)21(32)31(13-4-1-3-12(23)9-13)19(28-30)15-5-2-7-29(15)20-16-18(25-10-24-16)26-11-27-20/h1,3-4,6,8-11,15H,2,5,7H2,(H,24,25,26,27)/t15-/m0/s1
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| InChIKey |
VSYBLIHWVCIUHC-HNNXBMFYSA-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