DICL_CP_0316883 - DICL Database

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0316883

PubChem CID

4826

Molecular Formula

C₁₃H₁₉N₅

Molecular Weight

245.33 g/mol

Synonyms/Alias

[pinacidil; 60560-33-0; Pinacidil anhydrous; (R;S)-Pinacidil; Pinacidilum; (+-)-Pinacidil; (+/-)-Pinacidil; P 1134; Pinacidil [INN]; Pinacidilum [INN-Latin]; S-1230; UNII-BB4UGO5K0D; BB4UGO5K0D; EINEC...[pinacidil; 60560-33-0; Pinacidil anhydrous; (R;S)-Pinacidil; Pinacidilum; (+-)-Pinacidil; (+/-)-Pinacidil; P 1134; Pinacidil [INN]; Pinacidilum [INN-Latin]; S-1230; UNII-BB4UGO5K0D; BB4UGO5K0D; EINECS 262-294-9; S 1230; 1-cyano-2-(3;3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine; N-Cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)guanidine; Guanidine; N-cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)-; 2-Cyano-3-(4-pyridinyl)-1-(1;2;2-trimethylpropyl)guanidine; P-1134; 1-(3;3-Dimethylbutan-2-yl)-2-cyano-3-(pyridin-4-yl)guanidine; CHEMBL1159; MLS000069377; DTXSID7048249; UNII-7B0ZZH8P2W; SMR000058360; Pinacidilum (INN-Latin); (Z)-2-cyano-1-(3;3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine; NSC-759588; P-1134;S-1230; P-154; PINACIDIL (MART.); Guanidine; N-cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)-; monohydrate; Guanidine;N-cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)-; hydrate (1:1); GUANIDINE; N-CYANO-N-4-PYRIDINYL-N-(1;2;2-TRIMETHYLPROPYL)-;(+/-)-; Anhydrous; Pinacidil; (+-)-2-Cyano-1-(4-pyridyl)-3-(1;2;2-trimethylpropyl)guanidine monohydrate; NSC 759588; SR-01000075340; SR-05000001757; NCGC00025188-04; Prestwick_396; Spectrum_000387; (+/-)-2-CYANO-1-(4-PYRIDINYL)-3-(1;2;2-TRIMETHYLPROPYL)GUANIDINE MONOHYDRATE; Guanidine; N-cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)-; monohydrate; (+-)-; SpecPlus_000759; PINACIDIL [MI]; Opera_ID_1844; Prestwick0_000246; Prestwick1_000246; Prestwick2_000246; Prestwick3_000246; Spectrum2_001739; Spectrum5_001372; PINACIDIL [WHO-DD]; CBiol_001878; Lopac0_001037; SCHEMBL65787; BSPBio_000032; BSPBio_001461; BSPBio_002360; KBioGR_000181; KBioSS_000181; KBioSS_000867; MLS002154248; DivK1c_006855; SPECTRUM2300270; SPBio_001818; SPBio_002251; BPBio1_000036; GTPL2412; SCHEMBL9260276; DTXCID2028224; BCBcMAP01_000050; BDBM86245; CHEBI:91706; KBio1_001799; KBio2_000181; KBio2_000867; KBio2_002749; KBio2_003435; KBio2_005317; KBio2_006003; KBio3_000361; KBio3_000362; C02DG01; Bio1_000164; Bio1_000653; Bio1_001142; Bio2_000181; Bio2_000661; HMS1361J03; HMS1568B14; HMS1791J03; HMS1922L10; HMS1989J03; HMS2089C19; HMS2094G21; HMS2095B14; HMS2234F10; HMS3263O15; HMS3267P10; HMS3371H14; HMS3402J03; HMS3712B14; Pharmakon1600-02300270; NSC_4826; Tox21_501037; BDBM50103517; BDBM50240750; CCG-39493; NSC759588; AKOS001637331; AKOS025394868; AKOS040734857; CCG-205115; CCG-222341; DB06762; LP01037; SDCCGSBI-0051008.P005; Guanidine; N-cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropylmonohydrate); (+-)-; IDI1_033931; NCGC00015787-02; NCGC00015787-03; NCGC00015787-04; NCGC00015787-05; NCGC00015787-06; NCGC00015787-09; NCGC00025188-02; NCGC00025188-03; NCGC00025188-05; NCGC00025188-06; NCGC00025188-07; NCGC00025188-08; NCGC00025188-10; NCGC00095199-01; NCGC00095199-02; NCGC00095199-03; NCGC00095199-04; NCGC00188958-01; NCGC00247667-01; NCGC00261722-01; HY-14290; MS-23474; SBI-0051008.P004; CAS_85371-64-8; CS-0003257; EU-0101037; SW197742-2; F77807; AB00052442-04; AB00052442_05; AB00052442_06; EN300-6486825; EN300-28265907; Q821869; SR-01000075340-1; SR-01000075340-3; SR-05000001757-1; SR-05000001757-2; BRD-A43882281-001-06-4; BRD-A43882281-001-11-4; BRD-A58207013-001-01-2; 3-cyano-2-(3;3-dimethylbutan-2-yl)-1-pyridin-4-ylguanidine; N-cyano-N-(4-pyridyl)-N-(1;2;2-trimethylpropyl)guanidine; N-cyano-N-pyridin-4-yl-N-(1;2;2-trimethylpropyl)guanidine; ()-N-Cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)guanidine; (Z)-N-cyano-N-(3;3-dimethylbutan-2-yl)-N-(pyridin-4-yl)guanidine; 4N-cyanoimino(1;2;2-trimethylpropylamino)methyl-4-pyridinamine(Pinacidil); 4N-cyanoimino[1;2;2-trimethyl-(1R)-propylamino]methyl-4-pyridinamine; 4N-cyanoimino[1;2;2-trimethyl-(1S)-propylamino]methyl-4-pyridinamine; N-cyano-N-pyridin-4-yl-N-[(1R)-1;2;2-trimethylpropyl]guanidine; N-cyano-N-pyridin-4-yl-N-[(1S)-1;2;2-trimethylpropyl]guanidine; N-CYANO-N-(3;3-DIMETHYLBUTAN-2-YL)-N-(PYRIDIN-4-YL)GUANIDINE; N-Pyridin-4-yl-N-(1;2;2-trimethyl-propyl)-cyanoguanidine (pinacidil); ( inverted question mark)-N-Cyano-N-4-pyridinyl-N-(1;2;2-trimethylpropyl)-guanidine; N-cyano-N-pyridin-4-yl-N-(1;2;2-trimethylpropyl)guanidine ((+)-pinacidil); N-cyano-N-pyridin-4-yl-N-(1;2;2-trimethylpropyl)guanidine (Pinacidil); 113563-69-2; GUANIDINE; N-CYANO-N-4-PYRIDINYL-N-(1;2;2-TRIMETHYLPROPYL)-; MONOHYDRATE; (+/-)]

InChI Key

IVVNZDGDKPTYHK-UHFFFAOYSA-N

InChI

InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)

IUPAC Name

1-cyano-2-(3,3-dimethylbutan-2-yl)-3-pyridin-4-ylguanidine

CAS Number

60560-33-0

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

37 37 0 0 0 0 0 0 0 0999 V2000
-2.0812 -0.5880 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 -0.3456 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 -1.001...

Download SDF File (3148 bytes)

Experimental Data

Activity Data

Target Ion Channel

G protein activated inward rectifier potassium channel 3

Uniprot Accession Number

Q92806

Function

Activator

Species

Homo sapiens (Human)

IC₅₀

N/A (Not available)

EC₅₀

EC₅₀: 7500 nM

K_i

N/A (Not available)

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

Not specified

Temperature

Room Temperature

Test Method

Flux assay (Thallium ion)

Test Species

HEK293 cell (Homo sapiens embryonic kidney 293 cell)

Binding Information

Binding Site

Transmembrane domain

Binding Site Residue

I296/T294/V291 of chain A; T61 of chain B

Disease Information

Related Disease

Not specified

References

DOI

10.3389/fphar.2023.1197257

URL

N/A (Not available)

PMID

37408765

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

2.3548

Complexity

72.9604

TPSA (Å²)

73.1

H-Bond Donors

H-Bond Acceptors

Ring Count

New Search

Molecular Details

Basic Molecular Information

Basic Information

Structure Information

Chemical Structure Visualization

Experimental Data

Activity Data

Experimental Conditions

Binding Information

Disease Information

References

Computed Properties