UCSF

ZINC00608101

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 23 Yes

CAS Numbers: 65899-73-2 , [65899-73-2]

Other Names:

(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole

(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole; 1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole; 1-(2,4-Dichloro-beta-((2-chloro-3-thenyl)-oxy)phenethyl)imidazole; 1H-Imidazole, 1-(2-((2-chloro-3-thienyl)methoxy)-2

(+-)-1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

conazole

1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole

1-(2,4-Dichloro-beta-((2-chloro-3-thenyl)-oxy)phenethyl)imidazole

1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole

1H-Imidazole, 1-(2-((2-chloro-3-thienyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-

1H-Imidazole, 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-

5-23-04-00324 (Beilstein Handbook Reference)

65899-73-2

65899-73-2; C08082; Tioconazole

65899-73-2; D00890; Tioconazole (JAN/USP/INN); Vagistat-1 (TN)

AC-13425

AC1L1KG2

Ambap65899-73-2

BAN

BRN 0573867

C08082

C16H13Cl3N2OS

CHEMBL1200438

CID5482

D00890

DAP001268

DB01007

EINECS 265-973-8

FDA

Fungibacid

GyneCure

Gyno-trosyd

HMS2090B12

HMS2093P11

INN

JAN

LS-78340

MFCD00057276

MolPort-003-666-711

Monistat 1

N/A

NCGC00167430-01

QA-0632

Tioconazol

Tioconazol [INN-Spanish]

Tioconazol [INN-Spanish];Tioconazolum [INN-Latin]

Tioconazole (BAN

Tioconazole (FDA

Tioconazole (JAN/USP/INN)

Tioconazole [USAN:BAN:INN:JAN]

Tioconazolum

Tioconazolum [INN-Latin]

Trosyd

Trosyd AF

Trosyd J

Trosyl

Tz-3

UK 20,349

UK 20349

UK-20349

UNII-S57Y5X1117

USAN

USAN)

USP

USP)

Vagistat

Vagistat-1

Vagistat-1 (TN)

Zoniden

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) 4.83 12.68 -34.29 1 3 1 28 388.727 6
Mid Mid (pH 6-8) 4.83 12.17 -6.65 0 3 0 27 387.719 6

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.65e-02 g/l DrugBank-approved
Target Antifection Selleck Chemicals
Therapy antifungal SMDC Pharmakon
PUBCHEM_PATENT_ID EP0064830A2; EP0149197A2; EP0149197B2; EP0170139A1; EP0196855A2; EP0197571A2; EP0197571B1; EP0198235A2; EP0222771A1; EP0227173A2; EP0227173B1; EP0241050A2; EP0241050B1; EP0243446A1; EP0243446B1; EP0253554A2; EP0270316A2; EP0291838A2; EP0291838B1; EP029394 IBM Patent Data
Target Others Selleck Chemicals

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 505 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 505 0.38 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 505 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis

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