General Information of the Compound
| Compound ID |
CP0470997
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| Compound Name |
N-(cyclopropylmethyl)-N-[[2-(5-fluoro-2-methoxyphenyl)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 |
C27H34ClFN4OS
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| Molecular Weight |
517.114
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| Canonical SMILES |
Cl.COc1ccc(F)cc1C1CC1CN(CCCSc1nnc(-c2ccccc2)n1C)CC1CC1
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| InChI |
InChI=1S/C27H33FN4OS.ClH/c1-31-26(20-7-4-3-5-8-20)29-30-27(31)34-14-6-13-32(17-19-9-10-19)18-21-15-23(21)24-16-22(28)11-12-25(24)33-2;/h3-5,7-8,11-12,16,19,21,23H,6,9-10,13-15,17-18H2,1-2H3;1H
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| InChIKey |
MJTHJIXTLXNAFQ-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: PT00939, 5-hydroxytryptamine receptor 2C
Protein ID: PT01195, D(1A) dopamine receptor
Protein ID: PT01169, D(1B) dopamine receptor
Protein ID: PT01161, D(4) dopamine receptor