General Information of the Compound
| Compound ID |
CP0470578
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| Compound Name |
1-(3-Chloro-phenyl)-4-[(3aR,12bS)-1-(3,3a,8,12b-tetrahydro-2H-1-oxa-dibenzo[e,h]azulen-2-yl)methyl]-piperazine
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| Structure |
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| Formula |
C28H29ClN2O
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| Molecular Weight |
445.006
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| Canonical SMILES |
Clc1cccc(c1)N1CCN(CC2C[C@H]3[C@H](O2)c2ccccc2Cc2ccccc32)CC1
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| InChI |
InChI=1S/C28H29ClN2O/c29-22-8-5-9-23(17-22)31-14-12-30(13-15-31)19-24-18-27-25-10-3-1-6-20(25)16-21-7-2-4-11-26(21)28(27)32-24/h1-11,17,24,27-28H,12-16,18-19H2/t24?,27-,28-/m1/s1
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| InChIKey |
VQILFXAHDTXCBG-KUOLHFIUSA-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: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT01206, Histamine H1 receptor