General Information of the Compound
| Compound ID |
CP0390541
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| Compound Name |
1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
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| Structure |
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| Formula |
C29H37N3O6S3
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| Molecular Weight |
619.831
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| Canonical SMILES |
COc1ccc(c(OC)c1)S(=O)(=O)N1C(CCS(=O)(=O)N2CCC(CC2)NCc2cccs2)CCc2ccccc12
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| InChI |
InChI=1S/C29H37N3O6S3/c1-37-25-11-12-29(28(20-25)38-2)41(35,36)32-24(10-9-22-6-3-4-8-27(22)32)15-19-40(33,34)31-16-13-23(14-17-31)30-21-26-7-5-18-39-26/h3-8,11-12,18,20,23-24,30H,9-10,13-17,19,21H2,1-2H3
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| InChIKey |
NECPFYMUAUYSCZ-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: PT03188, Vasopressin V1b receptor
Protein ID: PT01840, Vasopressin V1b receptor