General Information of the Compound
| Compound ID |
CP0863980
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| Compound Name |
5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine fumarate
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| Structure |
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| Formula |
C21H21ClN4O5
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| Molecular Weight |
444.875
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| Canonical SMILES |
CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O
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| InChI |
InChI=1S/C17H17ClN4O.C4H4O4/c1-21-7-9-22(10-8-21)16-13-3-2-6-19-17(13)23-15-5-4-12(18)11-14(15)20-16;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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| InChIKey |
SIEDMRDHKJJFRF-WLHGVMLRSA-N
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| CAS |
149859-10-9
174762-89-1
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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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01161, D(4) dopamine receptor