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VT-1598

CAT: 1410-M13269-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M13269-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
VT-1598 is a potent, high-affinity, oral inhibitor of fungal sterol 14α-demethylase (CYP51B) with Kd of 13 nM.
CAS Number
2089320-99-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
584.535
Molecular Formula
C31H20F4N6O2
Notes
Research use only, not for human use.
Receptor
Fungal

Chemical Information

Vt-1598

novel broad-spectrum fungal CYP51 inhibitor

CAS Number2089320-99-8
PubChem CID126715974
IUPAC Name4-[[4-[2-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]benzonitrile
Molecular FormulaC31H20F4N6O2
Molecular Weight584.5
XLogP4.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count43
Formal Charge0
Complexity1030
SMILES
C1=CC(=CC=C1COC2=CC=C(C=C2)C#CC3=CN=C(C=C3)C([C@](CN4C=NN=N4)(C5=C(C=C(C=C5)F)F)O)(F)F)C#N
InChI
InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m0/s1
InChIKey
UDGASIIGNCBLSI-PMERELPUSA-N
Chemical Structure
2D Structure
2D structure of Vt-1598
CAS: 2089320-99-8
CID: 126715974
Formula: C31H20F4N6O2
MW: 584.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight584.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass584.15838655
Monoisotopic Mass584.15838655
Topological Polar Surface Area110 Ų
Heavy Atom Count43
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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