General Information of the Compound
| Compound ID |
CP0562519
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| Compound Name |
4-[(1S,4R,6R)-4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-[3-(4-methylpiperazin-1-yl)propyl]amino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
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| Structure |
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| Formula |
C29H34ClFN6
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| Molecular Weight |
521.084
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| Canonical SMILES |
CN1CCN(CCCN([C@@H]2CC[C@@]3(C[C@@H]3C2)c2ccc(cc2)C#N)c2nc3cc(F)c(Cl)cc3[nH]2)CC1
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| InChI |
InChI=1S/C29H34ClFN6/c1-35-11-13-36(14-12-35)9-2-10-37(28-33-26-16-24(30)25(31)17-27(26)34-28)23-7-8-29(18-22(29)15-23)21-5-3-20(19-32)4-6-21/h3-6,16-17,22-23H,2,7-15,18H2,1H3,(H,33,34)/t22-,23+,29+/m0/s1
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| InChIKey |
DZJBLUPWZUSBJP-QFWOEDSFSA-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