2817-0100 Screening compound: 4-[(2-bromo-4-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

2817-0100 Screening compound: 4-[(2-bromo-4-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid
2817-0100 Screening compound: 4-[(2-bromo-4-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2817-0100
4-[(2-bromo-4-{[(5E)-1-(4-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-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

2817-0100

Molecular Formula

C26H19BrN2O6S (C26 H19 BrN2 O6 S)

Compound Name

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

IUPAC name

4-[(2-bromo-4-{[(5E)-1-(4-methoxyphenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}phenoxy)methyl]benzoic acid

SMILES

COc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2)cc(Br)c2OCc(cc2)ccc2C(O)=O)=O)C1=S

InChI

InChI=1S/C26H19BrN2O6S/c1-34-19-9-7-18(8-10-19)29-24(31)20(23(30)28-26(29)36)12-16-4-11-22(21(27)13-16)35-14-15-2-5-17(6-3-15)25(32)33/h2-13H,14H2,1H3,(H,32,33)(H,28,30,36)

InChI Key

QBIILGHKBPEKHC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02084958

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.42

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.564

Distribution Coefficient, logD

1.593

Water Solubility, LogSw

-4.61

Polar Surface Area

83.494

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-7.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

2817-0100 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 2817-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2817-0100?
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What is the minimum amount of 2817-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2817-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2817-0100
  • 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 2817-0100 available by request