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AR-102

CAT: 0804-HY-19885-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-19885-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
AR-102 has inhibitory activity towards Staphylococcus aureus. AR-102 exhibits a competitive potent inhibition of the F98Y mutant DHFR (Ki = 0.22 nM) . AR-102 has been determined as ternary complex with NADPH in both wild-type S. aureus DHFR and the TMP-resistant F98Y mutant enzyme[1].
CAS Number
955005-63-7
UNSPSC
12352211
Target
Bacterial; Dihydrofolate reductase (DHFR)
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Smiles
O[C@@H](C1=CC2=CC=CC=C2S1)CC[C@@H]3[C@H]([C@H](C[C@H]3O)O)CCCCCCC(OCC(CO)(CO)CO)=O
Molecular Formula
C28H42O8S
Molecular Weight
538.69
References & Citations
[1]Oefner, C., et al., (2009) . Inhibitory properties and X-ray crystallographic study of the binding of AR-101, AR-102 and iclaprim in ternary complexes with NADPH and dihydrofolate reductase from Staphylococcus aureus. Acta crystallographica. Section D, Biological crystallography, 65 (Pt 8), 751–757.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

AR-102
CAS Number955005-63-7
PubChem CID46220519
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-[(1R,2R,3R,5S)-2-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
Molecular FormulaC28H42O8S
Molecular Weight538.7
XLogP2.5
Topological Polar Surface Area176
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count37
Formal Charge0
Complexity666
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)CC[C@H](C2=CC3=CC=CC=C3S2)O)CCCCCCC(=O)OCC(CO)(CO)CO)O
InChI
InChI=1S/C28H42O8S/c29-15-28(16-30,17-31)18-36-27(35)10-4-2-1-3-8-20-21(24(34)14-23(20)33)11-12-22(32)26-13-19-7-5-6-9-25(19)37-26/h5-7,9,13,20-24,29-34H,1-4,8,10-12,14-18H2/t20-,21-,22-,23+,24-/m1/s1
InChIKey
UCGXLCPNFJKWEF-ZSXJVMONSA-N
Chemical Structure
2D Structure
2D structure of AR-102
CAS: 955005-63-7
CID: 46220519
Formula: C28H42O8S
MW: 538.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.7
XLogP32.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass538.26003947
Monoisotopic Mass538.26003947
Topological Polar Surface Area176 Ų
Heavy Atom Count37
Formal Charge0
Complexity666
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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