K286-3996 Screening compound: 2-({[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione

K286-3996 Screening compound: 2-({[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione
K286-3996 Screening compound: 2-({[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K286-3996
2-({[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione

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

K286-3996

Molecular Formula

C29H22N4O4S3 (C29 H22 N4 O4 S3)

Compound Name

2-({[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl}methyl)-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC name

2-({[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-2H3H6H7H-[13]thiazolo[45-d]pyrimidin-5-yl]sulfanyl}methyl)-23-dihydro-1H-isoindole-13-dione

SMILES

COc(cccc1)c1N(C1=O)C(SCN(C(c2c3cccc2)=O)C3=O)=NC(N2CCc3ccccc3)=C1SC2=S

InChI

InChI=1S/C29H22N4O4S3/c1-37-22-14-8-7-13-21(22)33-27(36)23-24(31(29(38)40-23)16-15-18-9-3-2-4-10-18)30-28(33)39-17-32-25(34)19-11-5-6-12-20(19)26(32)35/h2-14H,15-17H2,1H3

InChI Key

GBMVJBOAWHTDGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15090880

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

586.72

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.235

Distribution Coefficient, logD

5.235

Water Solubility, LogSw

-5.04

Polar Surface Area

62.527

Acid Dissociation Constant (pKa)

26.44

Base Dissociation Constant (pKb)

-0.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

K286-3996 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K286-3996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K286-3996?
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What is the minimum amount of K286-3996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K286-3996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K286-3996
  • 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 K286-3996 available by request