K286-3231 Screening compound: ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[(diethylcarbamoyl)methyl]sulfanyl}-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl}benzoate

K286-3231 Screening compound: ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[(diethylcarbamoyl)methyl]sulfanyl}-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl}benzoate
K286-3231 Screening compound: ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[(diethylcarbamoyl)methyl]sulfanyl}-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K286-3231
ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[(diethylcarbamoyl)methyl]sulfanyl}-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl}benzoate

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

K286-3231

Molecular Formula

C28H28N4O6S3 (C28 H28 N4 O6 S3)

Compound Name

ethyl 4-{6-[(2H-1,3-benzodioxol-5-yl)methyl]-5-{[(diethylcarbamoyl)methyl]sulfanyl}-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl}benzoate

IUPAC name

ethyl 4-{6-[(2H-13-benzodioxol-5-yl)methyl]-5-{[(diethylcarbamoyl)methyl]sulfanyl}-7-oxo-2-sulfanylidene-2H3H6H7H-[13]thiazolo[45-d]pyrimidin-3-yl}benzoate

SMILES

CCN(CC)C(CSC(N(Cc(cc1)cc2c1OCO2)C1=O)=NC(N2c(cc3)ccc3C(OCC)=O)=C1SC2=S)=O

InChI

InChI=1S/C28H28N4O6S3/c1-4-30(5-2)22(33)15-40-27-29-24-23(25(34)31(27)14-17-7-12-20-21(13-17)38-16-37-20)41-28(39)32(24)19-10-8-18(9-11-19)26(35)36-6-3/h7-13H,4-6,14-16H2,1-3H3

InChI Key

HTWWMBNTJQUMKN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05024679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

612.75

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.999

Distribution Coefficient, logD

4.999

Water Solubility, LogSw

-4.68

Polar Surface Area

81.111

Acid Dissociation Constant (pKa)

30.09

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

K286-3231 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K286-3231 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K286-3231?
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What is the minimum amount of K286-3231 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K286-3231
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K286-3231
  • 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 K286-3231 available by request