3970-1718 Screening compound: 4-[(4-{[(5Z)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid

3970-1718 Screening compound: 4-[(4-{[(5Z)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid
3970-1718 Screening compound: 4-[(4-{[(5Z)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3970-1718
4-[(4-{[(5Z)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2-methoxyphenoxy)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

3970-1718

Molecular Formula

C26H19FN2O7 (C26 H19 FN2 O7)

Compound Name

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

IUPAC name

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

SMILES

COc(cc(/C=C(/C(NC(N1c(cccc2)c2F)=O)=O)\C1=O)cc1)c1OCc(cc1)ccc1C(O)=O

InChI

InChI=1S/C26H19FN2O7/c1-35-22-13-16(8-11-21(22)36-14-15-6-9-17(10-7-15)25(32)33)12-18-23(30)28-26(34)29(24(18)31)20-5-3-2-4-19(20)27/h2-13H,14H2,1H3,(H,32,33)(H,28,30,34)

InChI Key

JHSJZGQFAWCBIN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02217257

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.44

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.428

Distribution Coefficient, logD

0.456

Water Solubility, LogSw

-3.82

Polar Surface Area

96.443

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-7.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

3970-1718 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 3970-1718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3970-1718?
Check Price and Availability of 3970-1718, 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 3970-1718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3970-1718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3970-1718
  • 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 3970-1718 available by request