Molecular Details

DICL_CP_0328653 - ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0328653

PubChem CID

121892

Molecular Formula

C₁₆H₁₈FN₃O₂

Molecular Weight

303.337 g/mol

Synonyms/Alias

[Retigabine; 150812-12-7; Ezogabine; Potiga; Trobalt; D-23129; N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic acid ethyl ester; Ezogabine [USAN]; GKE-841; WAY-143841; Ethyl 2-amino-4-((p-fluorobenz...[Retigabine; 150812-12-7; Ezogabine; Potiga; Trobalt; D-23129; N-(2-Amino-4-(4-fluorobenzylamino)phenyl)carbamic acid ethyl ester; Ezogabine [USAN]; GKE-841; WAY-143841; Ethyl 2-amino-4-((p-fluorobenzyl)amino)carbanilate; ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate; Retigabine [INN]; AWD-21360; AWD21-360; GW582892X; GW-582892X; D 20443; N-(2-Amino-4-(4-fluorobenzylamino)-phenyl) carbamic acid ethyl ester; Retigabine (1.0 mg/mL in Acetonitrile); CHEMBL41355; 12G01I6BBU; CHEBI:68584; Ethyl (2-amino-4-(((4-fluorophenyl)methyl)amino)phenyl)carbamate; Ethyl [2-amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]carbamate; Retigabine (INN); Ezogabine (USAN); ethyl {2-amino-4-[(4-fluorobenzyl)amino]phenyl}carbamate; ethyl N-[2-azanyl-4-[(4-fluorophenyl)methylamino]phenyl]carbamate; ethyl (2-amino-4-((4-fluorobenzyl)amino)phenyl)carbamate; Potiva; [2-Amino-4-(4-fluoro-benzylamino)-phenyl]-carbamic acid ethyl ester; RTG; D 23129; GW 582892X; WAY 143841; UNII-12G01I6BBU; Retigabin; Retigabine?; HSDB 8171; GKI 841; FBX; Potiga (TN); ADD-230001; KE-0201; EZOGABINE [MI]; 2-AMINO-4-(4-FLUORBENZYLAMINO)-1-ETHOXYCARBONYLAMINOBENZENE; EZOGABINE [VANDF]; Carbamic acid; (2-amino-4-(((4-fluorophenyl)methyl)amino)phenyl)-; ethyl ester; RETIGABINE [MART.]; RETIGABINE [WHO-DD]; SCHEMBL20835; RETIGABINE [EMA EPAR]; Retigabine; analytical standard; GTPL2601; XEN496; DEA No. 2779; EZOGABINE [ORANGE BOOK]; Retigabine; >=98% (HPLC); DTXSID40164615; N03AX21; XEN-496; PCOBBVZJEWWZFR-UHFFFAOYSA-N; [2-Amino-4-[[(4-fluorophenyl)methyl]amino]phenyl]-carbamate; HMS3748I09; HMS3885L20; AMY18466; BCP04194; EX-A2203; N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129; Retigabine;D2312; D-23129; BDBM50143558; MFCD04307735; s4733; ZINC00016154; AKOS015895311; AC-6908; CCG-267503; CS-0990; DB04953; NCGC00346739-01; NCGC00346739-05; NCGC00346739-06; AW21-360; HY-15471; BCP0726000089; AE3 - Newer Anti-epileptic drug mixtures 3; NS00040686; D09569; A809076; Q-101418; Q2146170; ethyl 2-amino-4-(4-fluorobenzylamino)phenylcarbamate; ethyl N-(2-amino-4-{[(4-fluorophenyl)methyl]amino}phenyl)carbamate; N-(2-amino-4-(4-fluorobenzylamino)-phenyl)carbamic acid ethylester; n-[2-amino-4-(4-fluorobenzylamino)-phenyl]carbamic acid ethyl ester; N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamic acid ethyl ester; CARBAMIC ACID; (2-AMINO-4-(((4-FLUORO-PHENYL)METHYL)AMINO)PHENYL)-ETHYL ESTER]

InChI Key

PCOBBVZJEWWZFR-UHFFFAOYSA-N

InChI

InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,1...

IUPAC Name

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

CAS Number

150812-12-7

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

22 23 0 0 0 0 0 0 0 0999 V2000
8.7375 1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 1.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4799 0...

Download SDF File (1967 bytes)

Experimental Data

Activity Data

Target Ion Channel

Potassium voltage-gated channel subfamily KQT member 5

Uniprot Accession Number

Q9NR82

Function

Agonist

Species

Homo sapiens (Human)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 1400 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−100 mV mV

Temperature

22–24 °C

Test Method

Patch-clamping

Test Species

CHO cell (Chinese hamster ovary cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1038/sj.bjp.0703861

URL

N/A (Not available)

PMID

11159685

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

3.5884

Complexity

85.2258

TPSA (Å²)

76.38

H-Bond Donors

H-Bond Acceptors

Ring Count

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