General Information of the Compound
| Compound ID |
CP0195470
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| Compound Name |
2,2-dimethyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
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| Structure |
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| Formula |
C25H33N3OS
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| Molecular Weight |
423.626
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| Canonical SMILES |
CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(CNC(=O)C(C)(C)C)cc12
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| InChI |
InChI=1S/C25H33N3OS/c1-25(2,3)24(29)26-17-18-9-10-23-20(15-18)21(28-13-11-27(4)12-14-28)16-19-7-5-6-8-22(19)30-23/h5-10,15,21H,11-14,16-17H2,1-4H3,(H,26,29)
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| InChIKey |
CKLAPTDGXNWXQT-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