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Antifungal agent 35

CAT: 0931-T63802-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63802-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2085274-00-4
Target
Others, Antifungal
Related Pathways
Others, Microbiology/Virology
Bioactivity
Antifungal agent 35 is an effective antifungal agent that potentiates the antifungal activity of fluconazole against C. albicans.
Smiles
O=C1N(N=C(C(NCC(NCCC=2CCCCC2)=O)=O)C=3C1=CC=CC3)C4=C(OC)C=C(Br)C=C4
Molecular Formula
C26H27BrN4O4
Molecular Weight
539.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antifungal agent 35
CAS Number2085274-00-4
PubChem CID134130547
IUPAC Name3-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
Molecular FormulaC26H27BrN4O4
Molecular Weight539.4
XLogP4.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity860
SMILES
COC1=C(C=CC(=C1)Br)N2C(=O)C3=CC=CC=C3C(=N2)C(=O)NCC(=O)NCCC4=CCCCC4
InChI
InChI=1S/C26H27BrN4O4/c1-35-22-15-18(27)11-12-21(22)31-26(34)20-10-6-5-9-19(20)24(30-31)25(33)29-16-23(32)28-14-13-17-7-3-2-4-8-17/h5-7,9-12,15H,2-4,8,13-14,16H2,1H3,(H,28,32)(H,29,33)
InChIKey
RGMIHEWYUXSZJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 35
CAS: 2085274-00-4
CID: 134130547
Formula: C26H27BrN4O4
MW: 539.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.4
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass538.12157
Monoisotopic Mass538.12157
Topological Polar Surface Area100 Ų
Heavy Atom Count35
Formal Charge0
Complexity860
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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