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AU1235

CAT: 0804-HY-101867-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-101867-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AU1235, an adamantyl urea, is a potent MmpL3 inhibitor. The Mycobacterium tuberculosis protein MmpL3 performs an essential role in cell wall synthesis, since it effects the transport of trehalose monomycolates across the inner membrane[1][2].
CAS Number
1338780-86-1
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
Cancer-programmed cell death
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/AU1235.html
Purity
98.23
Solubility
DMSO : 25 mg/mL (ultrasonic)
Smiles
O=C(NC(C=CC(F)=C1F)=C1F)NC2(C[C@H](C3)C4)C[C@H]4C[C@H]3C2
Molecular Formula
C17H19F3N2O
Molecular Weight
324.34
References & Citations
[1]McNeil MB, et al. Multiple Mutations in Mycobacterium tuberculosis MmpL3 Increase Resistance to MmpL3 Inhibitors. mSphere. 2020;5 (5) :e00985-20. Published 2020 Oct 14.|[2]Grzegorzewicz AE, et al. Inhibition of mycolic acid transport across the Mycobacterium tuberculosis plasma membrane. Nat Chem Biol. 2012;8 (4) :334-341. Published 2012 Feb 19.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea
CAS Number1338780-86-1
PubChem CID54752297
IUPAC Name1-(1-adamantyl)-3-(2,3,4-trifluorophenyl)urea
Molecular FormulaC17H19F3N2O
Molecular Weight324.34
XLogP3.9
Topological Polar Surface Area41.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity445
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)NC4=C(C(=C(C=C4)F)F)F
InChI
InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
InChIKey
PYDHHHKUANVSJV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(1-Adamantyl)-3-(2,3,4-trifluorophenyl)urea
CAS: 1338780-86-1
CID: 54752297
Formula: C17H19F3N2O
MW: 324.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight324.34
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass324.14494772
Monoisotopic Mass324.14494772
Topological Polar Surface Area41.1 Ų
Heavy Atom Count23
Formal Charge0
Complexity445
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

Alternative Products

CatalogName
BA1262-100AU1235
A19897-100AU1235 100mg
A19897-5AU1235 5mg
A19897-10AU1235 10mg
A19897-50AU1235 50mg
A19897-25AU1235 25mg
A19897-2AU1235 2mg
A19897-500AU1235 500mg
A19897-1AU1235 1mg

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