POSACONAZOLE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC J02AC04
UNII 6TK1G07BHZ

Structure

InChI Key RAGOYPUPXAKGKH-XAKZXMRKSA-N
Smiles CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChI
InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H42F2N8O4
Molecular Weight 700.79
AlogP 4.57
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 115.7
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 51.0

Pharmacology

Mechanism of Action Action Reference
Cytochrome P450 51 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 11 Cytochrome P450 family 11B Cytochrome P450 11B1
- 310 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 11 Cytochrome P450 family 11B Cytochrome P450 11B2
- 21 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- 42 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- 50-672.1 - - 98
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A5
- - - - 98
Enzyme Cytochrome P450 Cytochrome P450 family 51 Cytochrome P450 family 51A Cytochrome P450 51A1
- - 73-131 - 93-98
Enzyme Oxidoreductase
- 48 18-60 - -
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel
- - - - 14.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aspergillus fumigatus
- - 73-131 - 93
Candida albicans
- - 81 - 98
Homo sapiens
- 21-672.1 - - 14.7-98
Mus musculus
- 140-540 - - -
Naegleria fowleri
- 690 - - -
Trypanosoma cruzi
0.3-200 0.25-48 18-60 - 64

Cross References

Resources Reference
ChEBI 64355
ChEMBL CHEMBL1397
DrugBank DB01263
DrugCentral 3483
FDA SRS 6TK1G07BHZ
KEGG D02555
PDB X2N
PubChem 468595
SureChEMBL SCHEMBL991747
ZINC ZINC000003938482
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