2817-0082 Screening compound: 4-[(2-bromo-4-{[(5E)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

2817-0082 Screening compound: 4-[(2-bromo-4-{[(5E)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
2817-0082 Screening compound: 4-[(2-bromo-4-{[(5E)-2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2817-0082
4-[(2-bromo-4-{[(5E)-2,4,6-trioxo-1-phenyl-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

2817-0082

Molecular Formula

C25H17BrN2O6 (C25 H17 BrN2 O6)

Compound Name

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

IUPAC name

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

SMILES

OC(c1ccc(COc(ccc(/C=C(\C(NC(N2c3ccccc3)=O)=O)/C2=O)c2)c2Br)cc1)=O

InChI

InChI=1S/C25H17BrN2O6/c26-20-13-16(8-11-21(20)34-14-15-6-9-17(10-7-15)24(31)32)12-19-22(29)27-25(33)28(23(19)30)18-4-2-1-3-5-18/h1-13H,14H2,(H,31,32)(H,27,29,33)

InChI Key

BYWDLXQQOBKMBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02084942

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.32

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

4.033

Distribution Coefficient, logD

1.061

Water Solubility, LogSw

-4.35

Polar Surface Area

89.113

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-5.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

2817-0082 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

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 2817-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2817-0082?
Check Price and Availability of 2817-0082, 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 2817-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2817-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2817-0082
  • 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 2817-0082 available by request