Molecular Details

DICL_CP_0334149 - 3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0334149

PubChem CID

108107

Molecular Formula

C₁₃H₁₄ClN₇O

Molecular Weight

319.756 g/mol

Synonyms/Alias

[Benzamil; 2898-76-2; Benzylamiloride; 3;5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide; CHEBI:34558; N-(N-Benzylamidino)-3;5-diamino-6-chloropyrazine carboxamide; 3;5-diamino-N-(N...[Benzamil; 2898-76-2; Benzylamiloride; 3;5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide; CHEBI:34558; N-(N-Benzylamidino)-3;5-diamino-6-chloropyrazine carboxamide; 3;5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide; GNF-Pf-192; CHEMBL212579; 04659UUJ94; N-(benzylamidino)-3;5-diamino-6-chloropyrazinecarboxamide; Pyrazinecarboxamide;3;5-diamino-6-chloro-N-[imino[(phenylmethyl)amino]methyl]-; BenzamilHCl; UNII-04659UUJ94; Prestwick0_000657; Prestwick1_000657; Prestwick2_000657; Prestwick3_000657; Spectrum3_001823; Lopac-B-2417; 3;5-Diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)pyrazinecarboxamide; Lopac0_000211; BSPBio_000693; BSPBio_001580; BSPBio_003465; KBioGR_000300; KBioSS_000300; DivK1c_001001; SCHEMBL412783; SPBio_002614; BPBio1_000763; GTPL4145; BDBM81819; KBio1_001001; KBio2_000300; KBio2_002868; KBio2_005436; KBio3_000599; KBio3_000600; KBio3_002969; DTXSID90183179; NINDS_001001; Bio1_000361; Bio1_000850; Bio1_001339; Bio2_000300; Bio2_000780; HMS1361O22; HMS1791O22; HMS1989O22; HMS2090F10; AMY40931; BCP29493; EX-A4167; HY-B1546; BDBM50417136; AKOS027382092; CCG-204306; NSC_108107; SDCCGSBI-0050199.P002; IDI1_001001; IDI1_034050; Pyrazinecarboxamide; 3;5-diamino-6-chloro-N-(imino((phenylmethyl)amino)methyl)-; SMP1_000301; NCGC00015147-01; NCGC00015147-02; NCGC00015147-03; NCGC00015147-04; NCGC00015147-05; NCGC00015147-06; NCGC00015147-07; NCGC00015147-08; NCGC00015147-09; NCGC00015147-11; NCGC00162093-01; NCGC00162093-02; NCGC00162093-03; NCGC00162093-04; Benzyl Amiloride;161804-20-2(HCl); TS-09152; CAS-2898-76-2; CAS_1937-37-7; CS-0013409; Q4890749; BRD-K87158025-001-01-6; BRD-K87158025-003-01-2; BRD-K97688263-001-02-9; BRD-K97688263-003-04-1; 3;5-diamino-N-(N-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide; (NE)-3;5-diamino-N-[amino-(benzylamino)methylene]-6-chloro-pyrazine-2-carboxamide; 2-PYRAZINECARBOXAMIDE; 3;5-DIAMINO-6-CHLORO-N-(IMINO((PHENYLMETHYL)AMINO)METHYL)-; 3;5-diamino-6-chloro-N-{amino[(phenyl-methyl)amino]-methylene}pyrazinecarboxamide; 2-Pyrazinecarboxamide; 3;5-diamino-N-[(1E)-amino[(phenylmethyl)amino]methylene]-6-chloro-; monohydrochloride]

InChI Key

KXDROGADUISDGY-UHFFFAOYSA-N

InChI

InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,...

IUPAC Name

3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide

CAS Number

2898-76-2

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
6.9855 -1.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8711 -2.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 -1...

Download SDF File (1967 bytes)

Experimental Data

Activity Data

Target Ion Channel

Inward rectifier potassium channel 4

Uniprot Accession Number

P48050

Function

Inhibitor

Species

Homo sapiens (Human)

IC₅₀

IC₅₀: >50000 nM

EC₅₀

N/A (Not available)

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

pH 7.4

Holding Potential

−40 mV mV

Temperature

22–24 °C

Test Method

Patch-clamping

Test Species

HL-1 cell

Binding Information

Binding Site

Not specified

Binding Site Residue

Not specified

Disease Information

Related Disease

Not specified

References

DOI

10.1177/1087057110381384

URL

N/A (Not available)

PMID

20938046

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

0.5391

Complexity

85.1014

TPSA (Å²)

145.3

H-Bond Donors

H-Bond Acceptors

Ring Count

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