General Information of the Compound
| Compound ID |
CP0554028
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| Compound Name |
methyl 13-chloro-2-(1-ethoxycarbonylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate
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| Structure |
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| Formula |
C24H25ClN2O4
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| Molecular Weight |
440.927
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| Canonical SMILES |
CCOC(=O)N1CCC(CC1)=C1c2ccc(Cl)cc2CCc2ccc(nc12)C(=O)OC
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| InChI |
InChI=1S/C24H25ClN2O4/c1-3-31-24(29)27-12-10-15(11-13-27)21-19-8-7-18(25)14-17(19)5-4-16-6-9-20(23(28)30-2)26-22(16)21/h6-9,14H,3-5,10-13H2,1-2H3
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| InChIKey |
QCAINJLOQVFTKT-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: PT01206, Histamine H1 receptor
Protein ID: PT06208, Sodium-dependent neutral amino acid transporter B(0)AT2