General Information of the Compound
Compound ID
CP0382488
Compound Name
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-(1H-indol-5-ylmethyl)-N'-methylpropane-1,3-diamine
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Structure
Formula
C18H21N7S
Molecular Weight
367.482
Canonical SMILES
CN(CCCNCc1ccc2[nH]ccc2c1)c1nc(ns1)-n1ccnc1
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InChI
InChI=1S/C18H21N7S/c1-24(18-22-17(23-26-18)25-10-8-20-13-25)9-2-6-19-12-14-3-4-16-15(11-14)5-7-21-16/h3-5,7-8,10-11,13,19,21H,2,6,9,12H2,1H3
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InChIKey
FFTZPULGKVUJFQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.8212
Rotatable Bonds
8
Heavy Atom Count
26
Polar Areas
74.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
26

"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: 11523510
SID: 16625491
ChEMBL ID
CHEMBL1911891
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 > 100000 nM
   TI
   LI
   LO
   TS