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Antifungal agent 22

CAT: 0931-T62658-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T62658-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2640054-39-1
Target
Others, Antifungal
Related Pathways
Microbiology/Virology, Others
Bioactivity
Antifungal agent 22 (compound D16) is an orally active antifungal agent with an IC50 of 0.5 μg/mL, exhibiting blood-brain barrier permeability, good metabolic stability, and low cytotoxicity. It selectively targets C. neoformans H99 cells by disrupting the integrity of the fungal cell membrane.
Smiles
Cl.Clc1ccc(cc1Cl)C1CCC(NCCC2CCOCC2)c2ccsc12
Molecular Formula
C21H26Cl3NOS
Molecular Weight
446.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Antifungal agent 22
CAS Number2640054-39-1
PubChem CID163322257
IUPAC Name7-(3,4-dichlorophenyl)-N-[2-(oxan-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine;hydrochloride
Molecular FormulaC21H26Cl3NOS
Molecular Weight446.9
Topological Polar Surface Area49.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity448
SMILES
C1CC(C2=C(C1C3=CC(=C(C=C3)Cl)Cl)SC=C2)NCCC4CCOCC4.Cl
InChI
InChI=1S/C21H25Cl2NOS.ClH/c22-18-3-1-15(13-19(18)23)16-2-4-20(17-8-12-26-21(16)17)24-9-5-14-6-10-25-11-7-14;/h1,3,8,12-14,16,20,24H,2,4-7,9-11H2;1H
InChIKey
ZARZBTBMGXXGGC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Antifungal agent 22
CAS: 2640054-39-1
CID: 163322257
Formula: C21H26Cl3NOS
MW: 446.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass445.080069
Monoisotopic Mass445.080069
Topological Polar Surface Area49.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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