5552-1102 Screening compound: 5-(3-{[(5Z)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

5552-1102 Screening compound: 5-(3-{[(5Z)-1-(3-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
5552-1102 Screening compound: 5-(3-{[(5Z)-1-(3-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 5552-1102
5-(3-{[(5Z)-1-(3-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

5552-1102

Molecular Formula

C25H18FN3O7 (C25 H18 FN3 O7)

Compound Name

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

SMILES

Cc1cc(/C=C(/C(NC(N2c3cccc(F)c3)=O)=O)\C2=O)c(C)n1-c1cc(C(O)=O)cc(C(O)=O)c1

InChI

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

InChI Key

KTJQGFGPGFRUQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04570101

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

3.012

Distribution Coefficient, logD

-2.098

Water Solubility, LogSw

-3.25

Polar Surface Area

112.872

Acid Dissociation Constant (pKa)

2.02

Base Dissociation Constant (pKb)

-6.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

5552-1102 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Human Transcription Factors Annotated Library (5098 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 5552-1102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5552-1102?
Check Price and Availability of 5552-1102, 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 5552-1102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5552-1102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5552-1102
  • 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 5552-1102 available by request