General Information of the Compound
| Compound ID |
CP0899537
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| Compound Name |
7-(5-methyl-3-isoxazolyl)-3-(3-{[4-methyl-5-(2-methyl-6-quinolinyl)-4H-1,2,4-triazol-3-yl]thio}propyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
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| Structure |
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| Formula |
C30H32N6OS
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| Molecular Weight |
524.694
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| Canonical SMILES |
Cc1ccc2cc(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)ccc2n1
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| InChI |
InChI=1S/C30H32N6OS/c1-20-5-6-24-19-26(9-10-27(24)31-20)29-32-33-30(35(29)3)38-16-4-13-36-14-11-22-7-8-25(18-23(22)12-15-36)28-17-21(2)37-34-28/h5-10,17-19H,4,11-16H2,1-3H3
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| InChIKey |
WJWXIOHJLIZWJX-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