General Information of the Compound
| Compound ID |
CP0426969
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| Compound Name |
3-[3-[3-[[5-(2,3-dimethylquinoxalin-6-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
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| Structure |
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| Formula |
C30H33N7OS
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| Molecular Weight |
539.709
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| Canonical SMILES |
Cc1cc(no1)-c1ccc2CCN(CCCSc3nnc(-c4ccc5nc(C)c(C)nc5c4)n3C)CCc2c1
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| InChI |
InChI=1S/C30H33N7OS/c1-19-16-27(35-38-19)24-7-6-22-10-13-37(14-11-23(22)17-24)12-5-15-39-30-34-33-29(36(30)4)25-8-9-26-28(18-25)32-21(3)20(2)31-26/h6-9,16-18H,5,10-15H2,1-4H3
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| InChIKey |
VSUKSHADZRDBII-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
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2