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CYP51-IN-6

CAT: 0804-HY-136756Size: 1 EachDry Ice: NoHazardous: No
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Description
CYP51-IN-2 (compound 1f), a Fluconazole analog, is a potent antifungal agent. CYP51-IN-2 shows MIC80s of 62.5 and 15.6 ng/mL for Microsporum gypseum and Candida albicans, respectively[1].
CAS Number
1155361-04-8
UNSPSC
12352005
Target
Fungal
Type
Reference compound
Related Pathways
Anti-infection
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/cyp51-in-6.html
Smiles
OC(C1=CC=C(F)C=C1F)(CN(CC2=CC=CC(Cl)=C2)CC=C)CN3N=CN=C3
Molecular Formula
C21H21ClF2N4O
Molecular Weight
418.87
References & Citations
[1]Chai X, et, al. Design, synthesis, and biological evaluation of novel triazole derivatives as inhibitors of cytochrome P450 14alpha-demethylase. Eur J Med Chem. 2009 May;44 (5) :1913-20.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-{[(3-Chlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CAS Number1155361-04-8
PubChem CID42631370
IUPAC Name1-[(3-chlorophenyl)methyl-prop-2-enylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Molecular FormulaC21H21ClF2N4O
Molecular Weight418.9
XLogP3.6
Topological Polar Surface Area54.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity531
SMILES
C=CCN(CC1=CC(=CC=C1)Cl)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C21H21ClF2N4O/c1-2-8-27(11-16-4-3-5-17(22)9-16)12-21(29,13-28-15-25-14-26-28)19-7-6-18(23)10-20(19)24/h2-7,9-10,14-15,29H,1,8,11-13H2
InChIKey
SRFCBPLRMAQNKU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-{[(3-Chlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CAS: 1155361-04-8
CID: 42631370
Formula: C21H21ClF2N4O
MW: 418.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.9
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass418.1371953
Monoisotopic Mass418.1371953
Topological Polar Surface Area54.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity531
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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