General Information of the Compound
Compound ID
CP0483667
Compound Name
4-chloro-2-[[methyl(piperidin-3-yl)amino]methyl]benzonitrile
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Structure
Formula
C14H18ClN3
Molecular Weight
263.772
Canonical SMILES
CN(Cc1cc(Cl)ccc1C#N)C1CCCNC1
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InChI
InChI=1S/C14H18ClN3/c1-18(14-3-2-6-17-9-14)10-12-7-13(15)5-4-11(12)8-16/h4-5,7,14,17H,2-3,6,9-10H2,1H3
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InChIKey
RDOMXRLTFIMTTK-UHFFFAOYSA-N
Physicochemical Property
logP
2.39548
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
39.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 44455631
ChEMBL ID
CHEMBL271248
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 = 190 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 = 983 nM
   TI
   LI
   LO
   TS
Protein ID: PT01472, Nitric oxide synthase, inducible
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000134 DLD-1 Homo sapiens (Human)  2
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
2
IC50 = 4400 nM
   TI
   LI
   LO
   TS