General Information of the Compound
| Compound ID |
CP0427448
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| Compound Name |
methyl 3-[(1S,4R)-4-[(3,4-difluorophenyl)carbamoyl-[2-[di(propan-2-yl)amino]ethyl]amino]-1-bicyclo[4.1.0]heptanyl]benzoate
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| Structure |
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| Formula |
C30H39F2N3O3
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| Molecular Weight |
527.656
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| Canonical SMILES |
COC(=O)c1cccc(c1)[C@@]12CC1C[C@@H](CC2)N(CCN(C(C)C)C(C)C)C(=O)Nc1ccc(F)c(F)c1
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| InChI |
InChI=1S/C30H39F2N3O3/c1-19(2)34(20(3)4)13-14-35(29(37)33-24-9-10-26(31)27(32)17-24)25-11-12-30(18-23(30)16-25)22-8-6-7-21(15-22)28(36)38-5/h6-10,15,17,19-20,23,25H,11-14,16,18H2,1-5H3,(H,33,37)/t23?,25-,30-/m1/s1
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| InChIKey |
STURXAIPXAIRHE-QAVQYBKESA-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