General Information of the Compound
| Compound ID |
CP0862635
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| Compound Name |
4'-(4-(pyrazolo[1,5-a]pyridine-2-carboxamido)butyl)-2,3-dihydrospiro[benzo[b][1,4]oxazine-4,1'-piperazin]-4-ium 4-methylbenzenesulfonate
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| Structure |
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| Formula |
C31H37N5O5S
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| Molecular Weight |
591.734
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| Canonical SMILES |
Cc1ccc(S(=O)(=O)[O-])cc1.O=C(NCCCCN1CC[N+]2(CCOc3ccccc32)CC1)c1cc2ccccn2n1
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| InChI |
InChI=1S/C24H29N5O2.C7H8O3S/c30-24(21-19-20-7-3-5-12-28(20)26-21)25-10-4-6-11-27-13-15-29(16-14-27)17-18-31-23-9-2-1-8-22(23)29;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5,7-9,12,19H,4,6,10-11,13-18H2;2-5H,1H3,(H,8,9,10)
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| InChIKey |
XPGSJIUQAJGTDW-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: PT00825, 5-hydroxytryptamine receptor 2A
Protein ID: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor