General Information of the Compound
Compound ID
CP0439970
Compound Name
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
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Structure
Formula
C17H22N6OS
Molecular Weight
358.471
Canonical SMILES
COc1ccc(CNCCCN(C)c2nc(ns2)-n2ccnc2)cc1
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InChI
InChI=1S/C17H22N6OS/c1-22(17-20-16(21-25-17)23-11-9-19-13-23)10-3-8-18-12-14-4-6-15(24-2)7-5-14/h4-7,9,11,13,18H,3,8,10,12H2,1-2H3
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InChIKey
IPAFVGMSAVVXAZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.3485
Rotatable Bonds
9
Heavy Atom Count
25
Polar Areas
68.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
25

"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).

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PubChem ID
CID: 11624646
SID: 16727672
ChEMBL ID
CHEMBL1911887
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 360 nM
   TI
   LI
   LO
   TS