Details of the Drug

General Information of Drug (ID: DMMF1HX)

Drug Name
ISOCONAZOLE
Synonyms
Isoconazole; 27523-40-6; Isoconazolum; Isoconazol; Travogen; Isoconazol [INN-Spanish]; Isoconazolum [INN-Latin]; EINECS 248-508-3; CHEBI:83667; MPIPASJGOJYODL-UHFFFAOYSA-N; 1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole; 1-(2,4-Dichloro-beta-((2,6-dichlorobenzyl)oxy)phenethyl)imidazole; 1-(2-(2,4-Dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)1H-imidazole; DSSTox_CID_25447; DSSTox_RID_80886; DSSTox_GSID_45447; 1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,6-dichlorophenyl)methoxy)ethyl)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
ATC Code
D01AC05: ISOCONAZOLE
D01AC: Imidazole and triazole derivatives
D01A: ANTIFUNGALS FOR TOPICAL USE
D01: ANTIFUNGALS FOR DERMATOLOGICAL USE
D: DERMATOLOGICALS
G01AF07: ISOCONAZOLE
G01AF: Imidazole derivatives
G01A: ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS WITH CORTICOSTEROIDS
G01: GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G: GENITO URINARY SYSTEM AND SEX HORMONES
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 416.1
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H14Cl4N2O
IUPAC Name
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]imidazole
Canonical SMILES
C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
InChI
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
InChIKey
MPIPASJGOJYODL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3760
ChEBI ID
CHEBI:83667
CAS Number
27523-40-6
UNII
GRI7WFR424
DrugBank ID
DB08943
TTD ID
D0GJ7J

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Steroid 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Three dimensional pharmacophore modeling of human CYP17 inhibitors. Potential agents for prostate cancer therapy. J Med Chem. 2003 Jun 5;46(12):2345-51.