5458-1591 Screening compound: ethyl 4-({[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate

5458-1591 Screening compound: ethyl 4-({[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate
5458-1591 Screening compound: ethyl 4-({[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5458-1591
ethyl 4-({[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5458-1591

Molecular Formula

C20H16ClFN2O4 (C20 H16 ClFN2 O4)

Compound Name

ethyl 4-({[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl}amino)benzoate

IUPAC name

ethyl 4-[3-(2-chloro-6-fluorophenyl)-5-methyl-12-oxazole-4-amido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(c1c(C)onc1-c(c(F)ccc1)c1Cl)=O)=O

InChI

InChI=1S/C20H16ClFN2O4/c1-3-27-20(26)12-7-9-13(10-8-12)23-19(25)16-11(2)28-24-18(16)17-14(21)5-4-6-15(17)22/h4-10H,3H2,1-2H3,(H,23,25)

InChI Key

NPIZOPRYHQNXDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00860020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.81

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.390

Distribution Coefficient, logD

4.352

Water Solubility, LogSw

-4.76

Polar Surface Area

66.044

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

5458-1591 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 5458-1591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5458-1591?
Check Price and Availability of 5458-1591, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5458-1591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5458-1591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5458-1591
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5458-1591 available by request