Molecular Details

DICL_CP_0328655 - ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0328655

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

40 41 0 0 0 0 0 0 0 0999 V2000
7.9332 0.5721 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5320 1.1614 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6006 0.200...

Download SDF File (3410 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: 12000 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

−60 mV mV

Temperature

Room Temperature

Test Method

Patch-clamping

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1016/j.ejphar.2013.03.039

URL

N/A (Not available)

PMID

23562623

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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