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CYP51-IN-12

CAT: 0931-T201528-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201528-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1155361-10-6
Target
E3 Ligase Ligand-Linker Conjugate
Related Pathways
PROTAC
Bioactivity
CYP51-IN-12 (compound 1l), an analog of Fluconazole, serves as an effective antifungal agent. It inhibits Microsporum gypseum and Candida albicans with a MIC80 of 15.6 ng/mL.
Smiles
O=[N+]([O-])C1=CC=C(CN(CC(C2=CC=C(C=C2F)F)(CN3N=CN=C3)O)CC=C)C=C1
Molecular Formula
C21H21F2N5O3
Molecular Weight
429.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(2,4-Difluorophenyl)-1-{[(4-nitrophenyl)methyl](prop-2-en-1-yl)amino}-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CAS Number1155361-10-6
PubChem CID42631479
IUPAC Name2-(2,4-difluorophenyl)-1-[(4-nitrophenyl)methyl-prop-2-enylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
Molecular FormulaC21H21F2N5O3
Molecular Weight429.4
XLogP2.8
Topological Polar Surface Area100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity602
SMILES
C=CCN(CC1=CC=C(C=C1)[N+](=O)[O-])CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C21H21F2N5O3/c1-2-9-26(11-16-3-6-18(7-4-16)28(30)31)12-21(29,13-27-15-24-14-25-27)19-8-5-17(22)10-20(19)23/h2-8,10,14-15,29H,1,9,11-13H2
InChIKey
FZMWGFNRTRITGY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,4-Difluorophenyl)-1-{[(4-nitrophenyl)methyl](prop-2-en-1-yl)amino}-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CAS: 1155361-10-6
CID: 42631479
Formula: C21H21F2N5O3
MW: 429.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.4
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass429.16124587
Monoisotopic Mass429.16124587
Topological Polar Surface Area100 Ų
Heavy Atom Count31
Formal Charge0
Complexity602
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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