3288-0566 Screening compound: 3-(3-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

3288-0566 Screening compound: 3-(3-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
3288-0566 Screening compound: 3-(3-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3288-0566
3-(3-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)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

3288-0566

Molecular Formula

C26H23N3O4S (C26 H23 N3 O4 S)

Compound Name

3-(3-{[(5E)-1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid

IUPAC name

3-(3-{[(5E)-1-(4-ethylphenyl)-46-dioxo-2-sulfanylidene-13-diazinan-5-ylidene]methyl}-25-dimethyl-1H-pyrrol-1-yl)benzoic acid

SMILES

CCc(cc1)ccc1N(C(/C(/C(N1)=O)=C/c(cc2C)c(C)n2-c2cc(C(O)=O)ccc2)=O)C1=S

InChI

InChI=1S/C26H23N3O4S/c1-4-17-8-10-20(11-9-17)29-24(31)22(23(30)27-26(29)34)14-19-12-15(2)28(16(19)3)21-7-5-6-18(13-21)25(32)33/h5-14H,4H2,1-3H3,(H,32,33)(H,27,30,34)

InChI Key

WOAMSQSMAVGJQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02047378

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.398

Distribution Coefficient, logD

-0.234

Water Solubility, LogSw

-4.17

Polar Surface Area

71.301

Acid Dissociation Constant (pKa)

2.77

Base Dissociation Constant (pKb)

-4.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

3288-0566 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 3288-0566 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3288-0566?
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What is the minimum amount of 3288-0566 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3288-0566
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3288-0566
  • 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 3288-0566 available by request