UCSF

ZINC00014864

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 25 Yes

Popular Name: VORICONAZOLE VORICONAZOLE

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 136285-65-9 , 137234-62-9 , 137234-63-0 , 137330-52-0 , 182230-43-9 , [137234-62-9]

Other Names:

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

(2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

(alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

(alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol

(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; (alphaR,betaS)-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; VCZ; Vfend; Voricon

(R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; (alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol; 4-Pyrimidineethano

conazole

137234-62-9

137234-62-9; C07622; Vfend; Voriconazole

137234-62-9; D00578; Vfend (TN); Voriconazole (JAN/USAN/INN)

173967-54-9

2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

4-pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-

4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaR,betaS)-

4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (R-(R*,S*))-

AC-823

AC1L2GHR

AC1Q4O6I

AKOS005145705

BAN

C07622

C102790

CHEBI:10023

CHEBI:127308

CHEMBL638

CID71616

CPD000466350

CPD000466350; SAM001246664; VORICONAZOLE

CPD000466350; VORICONAZOLE

D00578

DAP001271

DB00582

DRG-0301

ent-Voriconazole

FDA

FT-0082604

HMS2051N09

INN

LS-181799

MFCD00865610

MFCD00905717

MLS000759464

MLS001424082

MolPort-003-850-863

Pfizer brand of voriconazole

S1442_Selleck

SAM001246664

SMR000466350

TL8000858

UK 109,496

UK 109496

UK-109,496

UK-109496

UNII-JFU09I87TR

USAN)

VCZ

Vfend

Vfend (TN)

Vfend, Voriconazole

voriconazol; voriconazole; voriconazolum

Voriconazole

Voriconazole (BAN

Voriconazole (FDA

Voriconazole (JAN/USAN/INN)

Voriconazole in combination with MGCD290

Voriconazole [USAN:INN:BAN]

VRC

ZINC00014864

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) 1.49 8.74 -8.45 1 6 0 77 349.316 5 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks
ALOGPS_SOLUBILITY 9.78e-02 g/l DrugBank-approved
purity 95 Enamine Building Blocks
Purity 98% Fluorochem
Purity 99% Fluorochem
Therapy antifungal SMDC Pharmakon
UniProt Database Links CHK1_CANAL; SSK1_CANAL ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01070v NIH Clinical Collection via PubChem
Target P450 Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01070v NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 790 0.34 ADME/T ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 8400 0.28 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 8700 0.28 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 429 0.36 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 3630 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 423 0.36 Binding ≤ 1μM
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 423 0.36 Binding ≤ 10μM
Q4WNT5_ASPFU Q4WNT5 14-alpha Sterol Demethylase Cyp51A, Aspfu 3630 0.30 Binding ≤ 10μM
CP2B6_HUMAN P20813 Cytochrome P450 2B6, Human 1190 0.33 ADME/T ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 5100 0.30 ADME/T ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 2800 0.31 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Xenobiotics

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