General Information of the Compound
| Compound ID |
CP0394754
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| Compound Name |
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[4-(dimethylamino)phenyl]methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
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| Structure |
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| Formula |
C25H29N7O2S
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| Molecular Weight |
491.621
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| Canonical SMILES |
CN(C)c1ccc(CN(CCCNCc2ccc3OCOc3c2)c2nc(ns2)-n2ccnc2)cc1
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| InChI |
InChI=1S/C25H29N7O2S/c1-30(2)21-7-4-19(5-8-21)16-31(25-28-24(29-35-25)32-13-11-27-17-32)12-3-10-26-15-20-6-9-22-23(14-20)34-18-33-22/h4-9,11,13-14,17,26H,3,10,12,15-16,18H2,1-2H3
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| InChIKey |
SCIJRYLIFPTODE-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