General Information of the Compound
| Compound ID |
CP0374014
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| Compound Name |
1-(3-(1-(4-chlorophenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)propyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
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| Structure |
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| Formula |
C28H34ClN3O2S2
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| Molecular Weight |
544.186
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| Canonical SMILES |
Clc1ccc(cc1)S(=O)(=O)N1C(CCCN2CCC(CC2)NCc2cccs2)CCc2ccccc12
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| InChI |
InChI=1S/C28H34ClN3O2S2/c29-23-10-13-27(14-11-23)36(33,34)32-25(12-9-22-5-1-2-8-28(22)32)6-3-17-31-18-15-24(16-19-31)30-21-26-7-4-20-35-26/h1-2,4-5,7-8,10-11,13-14,20,24-25,30H,3,6,9,12,15-19,21H2
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| InChIKey |
NNHSNTVSIBPBEP-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