General Information of the Compound
| Compound ID |
CP0390539
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| Compound Name |
4-(1-(4-chlorophenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)-1-(4-(thiophen-2-ylmethylamino)piperidin-1-yl)butan-1-one
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| Structure |
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| Formula |
C29H34ClN3O3S2
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| Molecular Weight |
572.196
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| Canonical SMILES |
Clc1ccc(cc1)S(=O)(=O)N1C(CCCC(=O)N2CCC(CC2)NCc2cccs2)CCc2ccccc12
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| InChI |
InChI=1S/C29H34ClN3O3S2/c30-23-11-14-27(15-12-23)38(35,36)33-25(13-10-22-5-1-2-8-28(22)33)6-3-9-29(34)32-18-16-24(17-19-32)31-21-26-7-4-20-37-26/h1-2,4-5,7-8,11-12,14-15,20,24-25,31H,3,6,9-10,13,16-19,21H2
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| InChIKey |
KNKJQCHFWAWCLO-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: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT03188, Vasopressin V1b receptor