General Information of the Compound
| Compound ID |
CP0426721
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| Compound Name |
N-ethyl-N-[[2-[5-fluoro-2-(2-fluoroethoxy)phenyl]cyclopropyl]methyl]-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
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| Structure |
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| Formula |
C26H33ClF2N4OS
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| Molecular Weight |
523.093
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| Canonical SMILES |
Cl.CCN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1c1cc(F)ccc1OCCF
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| InChI |
InChI=1S/C26H32F2N4OS.ClH/c1-3-32(18-20-16-22(20)23-17-21(28)10-11-24(23)33-14-12-27)13-7-15-34-26-30-29-25(31(26)2)19-8-5-4-6-9-19;/h4-6,8-11,17,20,22H,3,7,12-16,18H2,1-2H3;1H
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| InChIKey |
PJRDFGUIRUDLOL-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: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor