UCSF

ZINC01999542

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 20 Yes

Popular Name: Perhexiline maleate Perhexiline maleate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6621-47-2 , 6724-53-4 , 6724-53-4, 6621-47-2 [per , 6724-53-4, 6621-47-2 [perhexiline] , [6724-53-4]

Other Names:

(+)-2-(2,2-Dicyclohexylethyl)piperidine

(+)-2-(2,2-Dicyclohexylethyl)piperidine;(-)-2-(2,2-Dicyclohexylethyl)piperidine;2-(2,2-Dicyclohexylethyl)piperidine;Perhexilene;Perhexilina [INN-Spanish];Perhexilinum [INN-Latin];Perhexilline

(-)-2-(2,2-Dicyclohexylethyl)piperidine

2-(2,2-Dicyclohexylethyl)piperidine

2-(2,2-Dicyclohexylethyl)piperidine acid maleate; 2-(2,2-Dicyclohexylethyl)piperidine maleate; 2-(2,2-Dicyclohexylethyl)piperidine maleate (1:1); 2-(2,2-Dicyclohexylethyl)piperidinium hydrogen maleate; 2-(2,2-dicyclohexylethyl)piperidine (2Z)-but-2-enedio

39648-47-0

39648-48-1

6621-47-2

6621-47-2; D08340; Perhexiline (INN)

6724-53-4; D05442; Perhexiline maleate (USAN)

6724-53-4; Perhexiline maleate; Prestwick_636

AB00053656

AC1L1IV5

BPBio1_000212

BSPBio_000192

BSPBio_003118

C19H35N

C19H35N; EINECS 229-569-5; LS-176505; Perhexilene; Perhexilina [INN-Spanish]; Perhexiline; Perhexiline [INN:BAN]; Perhexilinum [INN-Latin]; Piperidine, 2-(2,2-dicyclohexylethyl)-

CHEBI:35553

CHEMBL75880

CID4746

D010480

D08340

DAP000957

DB01074

DivK1c_000542

EINECS 229-569-5

EINECS 254-558-7

EINECS 254-559-2

IDI1_000542

INN); Perhexiline Maleate (USAN)

KBio1_000542

KBio2_000353

KBio2_002921

KBio2_005489

KBio3_002618

KBioGR_000685

KBioSS_000353

LS-176505

MFCD00057329

MFCD00868236

MolPort-003-808-309

NINDS_000542

Oprea1_365504

Perhexilene

Perhexilene; Perhexiline

Perhexilina

Perhexilina [INN-Spanish]

Perhexiline

Perhexiline (BAN

Perhexiline (INN)

Perhexiline maleate salt

Perhexiline [INN:BAN]

Perhexilinum

Perhexilinum [INN-Latin]

Perhexilline

PEXID

Pexsid

Pexsig

Piperidine, 2-(2,2-dicyclohexylethyl)-

Prestwick0_000286

Prestwick1_000286

Prestwick2_000286

Prestwick3_000286

SPBio_001358

SPBio_002411

Spectrum2_001539

Spectrum3_001579

Spectrum4_000173

Spectrum5_001084

Spectrum_000013

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.21 11.04 -38.55 2 1 1 17 278.504 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.72e-05 g/l DrugBank-approved
Therapy coronary vasodilator SMDC Iconix
PUBCHEM_PATENT_ID EP0364804A1; EP0365992A1; EP0410260A2; EP0410260A3; EP0416393A1; EP0437508A1; EP0439556A1; EP0456185A2; EP0456185B1; EP0475206A2; EP0475206A3; EP0511262B1; EP0543936A1; EP0776324A1; EP0885215A1; EP0888340A1; EP0901368A1; EP1003740A2; US5063208; US5164388 IBM Patent Data
Patent Database Links EP1717226; US2008280895; WO2005090304; WO2007098387; WO2007098390; WO2008122020; WO2008157240 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7762 0.36 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 2), Eukaryotic Eukaryotes 7800 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 5110 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7800 0.36 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )