General Information of the Compound
| Compound ID |
CP0240468
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| Compound Name |
1-Methyl-4-(8-(pyridin-3-yl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
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| Structure |
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| Formula |
C24H25N3S
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| Molecular Weight |
387.552
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| Canonical SMILES |
CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(cc12)-c1cccnc1
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| InChI |
InChI=1S/C24H25N3S/c1-26-11-13-27(14-12-26)22-16-19-5-2-3-7-23(19)28-24-9-8-18(15-21(22)24)20-6-4-10-25-17-20/h2-10,15,17,22H,11-14,16H2,1H3
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| InChIKey |
KHPGADABEDKFQQ-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: PT02060, Alpha-1A adrenergic receptor
Protein ID: PT01005, D(2) dopamine receptor