General Information of the Compound
| Compound ID |
CP0562605
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| Compound Name |
4-[(2S,3aS,7aS)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,6-diaminopyrimidine-5-carbonitrile
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| Structure |
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| Formula |
C27H24ClFN8O
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| Molecular Weight |
530.995
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| Canonical SMILES |
Nc1nc(N)c(C#N)c(n1)N1[C@@H](C[C@@H]2CCCC[C@H]12)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
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| InChI |
InChI=1S/C27H24ClFN8O/c28-18-8-4-9-19-22(18)26(38)36(16-7-3-6-15(29)12-16)25(33-19)21-11-14-5-1-2-10-20(14)37(21)24-17(13-30)23(31)34-27(32)35-24/h3-4,6-9,12,14,20-21H,1-2,5,10-11H2,(H4,31,32,34,35)/t14-,20-,21-/m0/s1
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| InChIKey |
OTYUVWMDABGNEH-WVFSVQOHSA-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