General Information of the Compound
| Compound ID |
CP0414929
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| Compound Name |
(4S)-4-N-[2-(2,5-difluorophenoxy)ethyl]-6-N-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-4,6-diamine;hydrochloride
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| Structure |
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| Formula |
C18H21ClF2N2O3S
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| Molecular Weight |
418.893
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| Canonical SMILES |
Cl.CNc1ccc2c(c1)[C@H](CCS2(=O)=O)NCCOc1cc(F)ccc1F
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| InChI |
InChI=1S/C18H20F2N2O3S.ClH/c1-21-13-3-5-18-14(11-13)16(6-9-26(18,23)24)22-7-8-25-17-10-12(19)2-4-15(17)20;/h2-5,10-11,16,21-22H,6-9H2,1H3;1H/t16-;/m0./s1
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| InChIKey |
ZBQKMYZRBNKIGW-NTISSMGPSA-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor