General Information of the Compound
| Compound ID |
CP0497154
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| Compound Name |
1-((3R,6S)-6-(3-(aminomethyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-3-(3-chloro-4-fluorophenyl)-1-(2-(diisopropylamino)ethyl)urea
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| Structure |
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| Formula |
C29H40ClFN4O
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| Molecular Weight |
515.117
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| Canonical SMILES |
CC(C)N(CCN([C@@H]1CC[C@@]2(CC2C1)c1cccc(CN)c1)C(=O)Nc1ccc(F)c(Cl)c1)C(C)C
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| InChI |
InChI=1S/C29H40ClFN4O/c1-19(2)34(20(3)4)12-13-35(28(36)33-24-8-9-27(31)26(30)16-24)25-10-11-29(17-23(29)15-25)22-7-5-6-21(14-22)18-32/h5-9,14,16,19-20,23,25H,10-13,15,17-18,32H2,1-4H3,(H,33,36)/t23?,25-,29-/m1/s1
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| InChIKey |
BLBIVZCHKCXNFE-NXRLCEILSA-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