General Information of the Compound
| Compound ID |
CP0457884
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| Compound Name |
1-((1S,13bR)-6-chloro-1,3,4,13b-tetrahydro-2H-9-oxa-4a-aza-tribenzo[a,c,e]cyclohepten-1-yl)-3-isobutyl-thiourea
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| Structure |
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| Formula |
C22H26ClN3OS
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| Molecular Weight |
415.99
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| Canonical SMILES |
CC(C)CNC(=S)N[C@H]1CCCN2[C@@H]1c1ccccc1Oc1ccc(Cl)cc21
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| InChI |
InChI=1S/C22H26ClN3OS/c1-14(2)13-24-22(28)25-17-7-5-11-26-18-12-15(23)9-10-20(18)27-19-8-4-3-6-16(19)21(17)26/h3-4,6,8-10,12,14,17,21H,5,7,11,13H2,1-2H3,(H2,24,25,28)/t17-,21+/m0/s1
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| InChIKey |
CCHXLIAEZCTVBK-LAUBAEHRSA-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