UCSF

ZINC03938482

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 21st, 2005 51 No

Popular Name: Posaconazole Posaconazole

Find On: PubMed — Wikipedia — Google

CAS Number: 171228-49-2

Other Names:

conazole

1-((1S,2S)-1-Ethyl-2-hydroxypropyl)-4-{4-[4-(4-{[(5S,3R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazolylmethyl)oxolan-3-yl]methoxy}phenyl)piperazinyl]phenyl}-1,2,4-triazolin-5-one

171228-49-2

171228-49-2; D02555; Noxafil (TN); Posaconazole (USAN/INN)

177571-33-4

3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl)methoxy)phenyl)-1-piperazinyl)phenyl)-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, (3R-(3alpha(1S*,2S*),5alpha))-

3H-1,2,4-Triazol-3-one, 4-(4-(4-(4-((5-(2,4-difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furanyl)methoxy)phenyl)-1-piperazinyl)phenyl)-2-(1-ethyl-2-hydroxypropyl)-2,4-dihydro-, (3R-(3alpha(1S*,2S*),5alpha))-; 4-(p-(4-(p-(((3R,5R)-5-(2,4-Dif

4-(p-(4-(p-(((3R,5R)-5-(2,4-Difluorophenyl)tetrahydro-5-(1H-1,2,4-triazol-1-ylmethyl)-3-furyl)methoxy)phenyl)-1-piperazinyl)phenyl)-1-((1S,2S)-1-ethyl-2-hydroxypropyl)-delta(sup 2)-1,2,4-triazolin-5-one

4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[[(5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

AC-1350

AC1L3W34

AC1LAHLQ

AKOS005145917

BAN

CHEBI:434337

CHEMBL1397

CHEMBL371938

CHEMBL371939

CID10532764

CID11520437

CID11542142

CID147912

CID468595

D-threo-Pentitol, 2,5-anhydro-1,3,4-trideoxy-2-C-(2,4-difluorophenyl)-4-((4-(4-(4-(1-((1S,2S)-1-etyl-2-hydroxypropyl)-1,5-dihydro-5-oxo-4H-1,2,4-triazol-4-yl)phenyl)-1-piperazinyl)phenoxy)methyl)-1-(1H-1,2,4-triazol-1-yl)-

D02555

DAP001101

DB01263

FDA

HSDB 7421

INN

LS-186118

LS-186988

LS-187630

MolPort-006-666-426

Noxafil

Noxafil (TN)

Noxafil, Posaconazole

Posaconazole (BAN

Posaconazole (FDA

Posaconazole (USAN/INN)

Posaconazole in combination with MGCD290

Posaconazole SP

Posaconazole [USAN:INN:BAN]

S1257_Selleck

Sch 56592

SCH-56592

SCH56592

SCH56592; Sch 56592; Schering 56592

Spriafil

UNII-6TK1G07BHZ

USAN)

X2N

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) 4.33 -1.18 -20.69 1 12 0 115 700.791 12 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.20e-02 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 82 0.19 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 73 0.20 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 2690 0.15 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 80 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 73 0.20 Binding ≤ 1μM
Q96W81_ASPFM Q96W81 14-alpha Sterol Demethylase, Aspfm 73 0.20 Binding ≤ 10μM
Q4WNT5_ASPFU Q4WNT5 14-alpha Sterol Demethylase Cyp51A, Aspfu 2690 0.15 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 0.25 0.26 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 350 0.18 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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

No pre-computed analogs available. Try a structural similarity search.