8017-5522 Screening compound: 3-(4-fluorophenyl)-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}propanoic acid

8017-5522 Screening compound: 3-(4-fluorophenyl)-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}propanoic acid
8017-5522 Screening compound: 3-(4-fluorophenyl)-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5522
3-(4-fluorophenyl)-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}propanoic acid

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

8017-5522

Molecular Formula

C17H15FN2O6S (C17 H15 FN2 O6 S)

Compound Name

3-(4-fluorophenyl)-2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}propanoic acid

IUPAC name

3-(4-fluorophenyl)-2-(3-oxo-34-dihydro-2H-14-benzoxazine-6-sulfonamido)propanoic acid

SMILES

OC(C(Cc(cc1)ccc1F)NS(c(cc1)cc(N2)c1OCC2=O)(=O)=O)=O

InChI

InChI=1S/C17H15FN2O6S/c18-11-3-1-10(2-4-11)7-14(17(22)23)20-27(24,25)12-5-6-15-13(8-12)19-16(21)9-26-15/h1-6,8,14,20H,7,9H2,(H,19,21)(H,22,23)/t14-/m0/s1

InChI Key

PKOYWZLOMIZUHJ-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD06017855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.38

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.536

Distribution Coefficient, logD

-3.200

Water Solubility, LogSw

-2.29

Polar Surface Area

103.519

Acid Dissociation Constant (pKa)

3.66

Base Dissociation Constant (pKb)

-2.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.65

8017-5522 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

Arginase Targeted Library (2009 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8017-5522 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5522?
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What is the minimum amount of 8017-5522 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5522
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5522
  • 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 8017-5522 available by request