General Information of the Compound
| Compound ID |
CP0306436
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| Compound Name |
(4-cyclobutyl-1,4-diazepan-1-yl)((2R,4S)-4-(4-(methylthio)phenoxy)pyrrolidin-2-yl)methanone
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| Structure |
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| Formula |
C21H31N3O2S
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| Molecular Weight |
389.565
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| Canonical SMILES |
CSc1ccc(O[C@@H]2CN[C@H](C2)C(=O)N2CCCN(CC2)C2CCC2)cc1
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| InChI |
InChI=1S/C21H31N3O2S/c1-27-19-8-6-17(7-9-19)26-18-14-20(22-15-18)21(25)24-11-3-10-23(12-13-24)16-4-2-5-16/h6-9,16,18,20,22H,2-5,10-15H2,1H3/t18-,20+/m0/s1
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| InChIKey |
RUKZFVVTMGHHAM-AZUAARDMSA-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