General Information of the Compound
| Compound ID |
CP0193930
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| Compound Name |
8-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
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| Structure |
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| Formula |
C28H27F3N6OS
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| Molecular Weight |
552.626
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| Canonical SMILES |
Cc1ccc2c(cccc2n1)-c1nnc(SCCCN2CCc3ccc4oc(nc4c3CC2)C(F)(F)F)n1C
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| InChI |
InChI=1S/C28H27F3N6OS/c1-17-7-9-20-21(5-3-6-22(20)32-17)25-34-35-27(36(25)2)39-16-4-13-37-14-11-18-8-10-23-24(19(18)12-15-37)33-26(38-23)28(29,30)31/h3,5-10H,4,11-16H2,1-2H3
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| InChIKey |
SUTBGEJWOOOUFT-UHFFFAOYSA-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
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor