General Information of the Compound
| Compound ID |
CP0165618
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| Compound Name |
BDBM143220
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| Synonyms |
example 25 (US8940748)
verubecestat
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| Structure |
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| Formula |
C17H17F2N5O3S
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| Molecular Weight |
409.418
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| Canonical SMILES |
CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
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| InChI |
InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1
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| InChIKey |
YHYKUSGACIYRML-KRWDZBQOSA-N
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| CAS |
1286770-55-5
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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
Clinical Information about the Compound