General Information of the Compound
Compound ID
CP0858766
Compound Name
N-(1-(1-methylazepan-4-yl)-1H-indol-5-yl)thiophene-2-carboximidamide dihydrochloride
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Structure
Formula
C20H26Cl2N4S
Molecular Weight
425.429
Canonical SMILES
CN1CCCC(n2ccc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
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InChI
InChI=1S/C20H24N4S.2ClH/c1-23-10-2-4-17(9-11-23)24-12-8-15-14-16(6-7-18(15)24)22-20(21)19-5-3-13-25-19;;/h3,5-8,12-14,17H,2,4,9-11H2,1H3,(H2,21,22);2*1H
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InChIKey
DFZYLTGCFLZQQY-UHFFFAOYSA-N
Physicochemical Property
logP
5.64067
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
44.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 90665196
ChEMBL ID
CHEMBL3217174
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 120 nM
   TI
   LI
   LO
   TS
Protein ID: PT01856, Nitric oxide synthase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 11500 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 7600 nM
   TI
   LI
   LO
   TS