General Information of the Compound
| Compound ID |
CP0387931
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-[(1-methylimidazol-4-yl)methyl]propane-1,3-diamine
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C21H24N8O2S
|
||||||||||||||||||
| Molecular Weight |
452.544
|
||||||||||||||||||
| Canonical SMILES |
Cn1cnc(CN(CCCNCc2ccc3OCOc3c2)c2nc(ns2)-n2ccnc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C21H24N8O2S/c1-27-11-17(24-14-27)12-28(21-25-20(26-32-21)29-8-6-23-13-29)7-2-5-22-10-16-3-4-18-19(9-16)31-15-30-18/h3-4,6,8-9,11,13-14,22H,2,5,7,10,12,15H2,1H3
Show/Hide
|
||||||||||||||||||
| InChIKey |
TUAKJJMDPJADIG-UHFFFAOYSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
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