Details of the Drug

General Information of Drug (ID: DMD45S9)

Drug Name
Isavuconazonium
Synonyms
Isavuconazonium; Isavuconazonium (USAN); Isavuconazonium [USAN]; Isavuconazonium ion; VH2L779W8Q; 742049-41-8; AC1OCFMR; ACN-048059; BCP23773; BAL 8557-000; BAL-8557; BAL8557-000; CHEBI:85978; CHEMBL1183349; DB06636; DTXSID70225203; Glycine, N-methyl-, (2-(((1-(1-((2R,3R)-3-(4-(4-cyanophenyl)-2-thiazolyl)-2-(2,5-difluorophenyl)-2-hydroxybutyl)-1H-1,2,4-triazolium-4-yl)ethoxy)carbonyl)methylamino)-3-pyridinyl)methyl ester; SCHEMBL13133195; UNII-VH2L779W8Q
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 717.8
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 13
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 80 - 130 hours [1]
Metabolism
The drug is metabolized via the hepatic []
Vd
The volume of distribution (Vd) of drug is 450 L []
Chemical Identifiers
Formula
C35H35F2N8O5S+
IUPAC Name
[2-[1-[1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]pyridin-3-yl]methyl 2-(methylamino)acetate
Canonical SMILES
CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O
InChI
RSWOJTICKMKTER-QXLBVTBOSA-N
InChIKey
1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1
Cross-matching ID
PubChem CID
6918606
ChEBI ID
CHEBI:85978
CAS Number
742049-41-8
DrugBank ID
DB06636
INTEDE ID
DR0884

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
2 Isavuconazole: pharmacology, pharmacodynamics, and current clinical experience with a new triazole antifungal agent. Pharmacotherapy. 2015 Nov;35(11):1037-51.