3636-0498 Screening compound: 5-(3-{[(5E)-1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

3636-0498 Screening compound: 5-(3-{[(5E)-1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
3636-0498 Screening compound: 5-(3-{[(5E)-1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-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 3636-0498
5-(3-{[(5E)-1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-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

3636-0498

Molecular Formula

C25H18FN3O6S (C25 H18 FN3 O6 S)

Compound Name

5-(3-{[(5E)-1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-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)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)benzene-13-dicarboxylic acid

SMILES

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

InChI

InChI=1S/C25H18FN3O6S/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

ANNMFYDZXMVBCO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02314214

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

507.5

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.414

Distribution Coefficient, logD

-1.696

Water Solubility, LogSw

-3.89

Polar Surface Area

99.409

Acid Dissociation Constant (pKa)

2.02

Base Dissociation Constant (pKb)

-6.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

3636-0498 in Drug Discovery

Included in Screening Libraries

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 3636-0498 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3636-0498?
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What is the minimum amount of 3636-0498 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3636-0498
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3636-0498
  • 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 3636-0498 available by request