3699-0016 Screening compound: 5-(3-{[(5E)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

3699-0016 Screening compound: 5-(3-{[(5E)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
3699-0016 Screening compound: 5-(3-{[(5E)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-0016
5-(3-{[(5E)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic 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

3699-0016

Molecular Formula

C25H18FN3O7 (C25 H18 FN3 O7)

Compound Name

5-(3-{[(5E)-1-(2-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

IUPAC name

5-(3-{[(5E)-1-(2-fluorophenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)benzene-13-dicarboxylic acid

SMILES

Cc1cc(/C=C(\C(NC(N2c(cccc3)c3F)=O)=O)/C2=O)c(C)n1-c1cc(C(O)=O)cc(C(O)=O)c1

InChI

InChI=1S/C25H18FN3O7/c1-12-7-14(13(2)28(12)17-9-15(23(32)33)8-16(10-17)24(34)35)11-18-21(30)27-25(36)29(22(18)31)20-6-4-3-5-19(20)26/h3-11H,1-2H3,(H,32,33)(H,34,35)(H,27,30,36)

InChI Key

NFHIRQXILAMCRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624361

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.43

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.987

Distribution Coefficient, logD

-2.123

Water Solubility, LogSw

-3.40

Polar Surface Area

112.571

Acid Dissociation Constant (pKa)

2.02

Base Dissociation Constant (pKb)

-6.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

3699-0016 in Drug Discovery

Included in Screening Libraries

Human Phosphatases Annotated Library (206 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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 3699-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-0016?
Check Price and Availability of 3699-0016, 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 3699-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-0016
  • 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 3699-0016 available by request