UCSF

ZINC00596881

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 24 Yes

Other Names:

(+-)-1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)-imidazole mononitrate; (1)-1-(2-((4-Chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazolium nitrate; 1H-Imidazole, 1-(2-((4-chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-, mononitrat

(+-)-Econazole nitrate; 1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole nitrate; 1-(2-((4-Chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole nitrate; 1-(2-((4-Chlorophenyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazolium nit

(+-)-Econazole; 1-(2,4-Dichloro-beta-((p-chlorobenzyl)oxy)phenethyl)imidazole; Econazole

conazole

1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE

1-[2,4-Dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]imidazole

1-[2,4-Dichloro-b-[(p-chlorobenzyl)oxy]phenethyl]imidazole

1-[2-[(4-Chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

1-{2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole

24169-02-6; C08069; Econazole nitrate

24169-02-6; CPD001370749; Econazole Nitrate; SAM002554898

24169-02-6; D00881; Econazole nitrate (JAN/USP); Spectazole (TN)

24169-02-6; Econazole nitrate; Prestwick_191

27220-47-9

27220-47-9; D03936; Econazole (USAN/INN)

AB00053611

AC-1113

AC1L1FE8

AC1Q3JJ8

BAN

BPBio1_000296

BRD-A51820102-008-05-7

BSPBio_000268

BSPBio_002993

C08068

CHEBI:4754

CHEMBL808

CID3198

CPD001370749; ECONAZOLE NITRATE SALT; Econazole Nitrate; SAM002554898

D03936

DAP001269

DB01127

DivK1c_000113

DNC011354

Econazole

Econazole (BAN

Econazole (nitrate)

Econazole (USAN/INN)

Econazole nitrate (Spectazole)

Econazolenitrate

Econazolum Nitrate

Ecostatin

Ecostatin cream

Ecostatin Vaginal Ovules

Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl

FDA

Gyno-Pevaryl

Gyno-Pevaryl 150

I01-3539

IDI1_000113

Ifenec

Imidazole, 1-[2,4-dichloro-.beta.-[(p-chlorobenzyl)oxy]phenethyl]-

INN

JAN

KBio1_000113

KBio2_001703

KBio2_004271

KBio2_006839

KBio3_002493

KBioGR_000832

KBioSS_001703

LS-194478

MFCD00058160

MFCD00800993

MolPort-005-933-574

NCI60_001564

NCI60_001947

NINDS_000113

NSC187789

NSC243115

OR-1015

Palavale

Pevaryl

Prestwick0_000304

Prestwick1_000304

Prestwick2_000304

Prestwick3_000304

QA-3213

R-14827

R-14827; SQ-13050

SPBio_001578

SPBio_002487

Spectazole

Spectazole cream

Spectrum2_001439

Spectrum3_001467

Spectrum4_000446

Spectrum5_001033

Spectrum_001223

SQ 13050

SQ-13050

USAN

USAN)

USAN); Econazole Nitrate (BAN

USAN); Econazole Nitrate (FDA

USP

USP)

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 5.12 13.39 -39 1 3 1 28 382.698 6
Mid Mid (pH 6-8) 5.12 12.87 -6.09 0 3 0 27 381.69 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.48e-03 g/l DrugBank-experimental
Purity >98% APIChem
Therapy antifungal SMDC Iconix
Target Calcium Channel Selleck Chemicals
UniProt Database Links CP121_MYCTU ChEBI
Patent Database Links EP0862917; EP1229034; EP1639994; EP1685843; EP1754481; EP1764104; EP1857113; EP1864657; EP1895012; EP1970076; US2004254182; US2004261190; US2005020587; US2005020611; US2005020626; US2005020639; US2005026952; US2005032838; US2005038033; US2005049258; US200 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : E-5697; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 nitrate NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: E-5697; SALT: 1 nitrate; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 325 0.38 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 431 0.37 ADME/T ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 24 0.44 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 19 0.45 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 325 0.38 Binding ≤ 1μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 50 0.43 Binding ≤ 1μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.39 Binding ≤ 1μM
AMPC_ECOLI P00811 Beta-lactamase, Ecoli 19 0.45 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 325 0.38 Binding ≤ 10μM
CP51A_HUMAN Q16850 Cytochrome P450 51, Human 50 0.43 Binding ≤ 10μM
CP51_MYCTU P0A512 Lanosterol 14-alpha Demethylase, Myctu 200 0.39 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 430.52661 0.37 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Aflatoxin activation and detoxification
Androgen biosynthesis
Cholesterol biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis
Xenobiotics

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