2817-0087 Screening compound: 4-[(2-bromo-4-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

2817-0087 Screening compound: 4-[(2-bromo-4-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
2817-0087 Screening compound: 4-[(2-bromo-4-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2817-0087
4-[(2-bromo-4-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic 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

2817-0087

Molecular Formula

C25H16BrFN2O6 (C25 H16 BrFN2 O6)

Compound Name

4-[(2-bromo-4-{[(5E)-1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

IUPAC name

4-[(2-bromo-4-{[(5E)-1-(4-fluorophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

SMILES

OC(c1ccc(COc(ccc(/C=C(\C(NC(N2c(cc3)ccc3F)=O)=O)/C2=O)c2)c2Br)cc1)=O

InChI

InChI=1S/C25H16BrFN2O6/c26-20-12-15(3-10-21(20)35-13-14-1-4-16(5-2-14)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-8-6-17(27)7-9-18/h1-12H,13H2,(H,32,33)(H,28,30,34)

InChI Key

SJZJAFPPQWCJBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01874562

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.31

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.183

Distribution Coefficient, logD

1.212

Water Solubility, LogSw

-4.54

Polar Surface Area

89.113

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-6.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

2817-0087 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 2817-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2817-0087?
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What is the minimum amount of 2817-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2817-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2817-0087
  • 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 2817-0087 available by request