General Information of the Compound
| Compound ID |
CP0674236
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| Compound Name |
2-Benzyl-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-4-amine hydrochloride
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| Structure |
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| Formula |
C21H22Cl2N4
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| Molecular Weight |
401.341
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| Canonical SMILES |
Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
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| InChI |
InChI=1S/C21H21ClN4.ClH/c22-16-7-4-8-17(14-16)24-21-18-9-11-23-12-10-19(18)25-20(26-21)13-15-5-2-1-3-6-15;/h1-8,14,23H,9-13H2,(H,24,25,26);1H
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| InChIKey |
QWIMGYUZKNAMQK-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT00941, 5-hydroxytryptamine receptor 7