General Information of the Compound
| Compound ID |
CP0382512
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| Compound Name |
ethyl 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]acetate
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| Structure |
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| Formula |
C20H24N6O4S
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| Molecular Weight |
444.517
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| Canonical SMILES |
CCOC(=O)CN(CCCNCc1ccc2OCOc2c1)c1nc(ns1)-n1ccnc1
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| InChI |
InChI=1S/C20H24N6O4S/c1-2-28-18(27)12-25(20-23-19(24-31-20)26-9-7-22-13-26)8-3-6-21-11-15-4-5-16-17(10-15)30-14-29-16/h4-5,7,9-10,13,21H,2-3,6,8,11-12,14H2,1H3
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| InChIKey |
QQSAZEAMGIEETP-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: PT01406, Nitric oxide synthase 1
Protein ID: PT01856, Nitric oxide synthase 3
Protein ID: PT01472, Nitric oxide synthase, inducible