0828-0306 Screening compound: 3-methyl-7-[(4-methylphenyl)sulfanyl]-13,14-dihydro-8H-5-thia-14-azapentaphene-8,13-dione

0828-0306 Screening compound: 3-methyl-7-[(4-methylphenyl)sulfanyl]-13,14-dihydro-8H-5-thia-14-azapentaphene-8,13-dione
0828-0306 Screening compound: 3-methyl-7-[(4-methylphenyl)sulfanyl]-13,14-dihydro-8H-5-thia-14-azapentaphene-8,13-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 0828-0306
3-methyl-7-[(4-methylphenyl)sulfanyl]-13,14-dihydro-8H-5-thia-14-azapentaphene-8,13-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

0828-0306

Molecular Formula

C28H19NO2S2 (C28 H19 NO2 S2)

Compound Name

3-methyl-7-[(4-methylphenyl)sulfanyl]-13,14-dihydro-8H-5-thia-14-azapentaphene-8,13-dione

IUPAC name

3-methyl-7-[(4-methylphenyl)sulfanyl]-1314-dihydro-8H-5-thia-14-azapentaphene-813-dione

SMILES

Cc(cc1)ccc1Sc(c(C(c1c2cccc1)=O)c1C2=O)cc2c1Nc(ccc(C)c1)c1S2

InChI

InChI=1S/C28H19NO2S2/c1-15-7-10-17(11-8-15)32-22-14-23-26(29-20-12-9-16(2)13-21(20)33-23)25-24(22)27(30)18-5-3-4-6-19(18)28(25)31/h3-14,29H,1-2H3

InChI Key

JHGDUQSUZCRUTL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00992576

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.6

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.252

Distribution Coefficient, logD

8.252

Water Solubility, LogSw

-5.88

Polar Surface Area

34.741

Acid Dissociation Constant (pKa)

18.74

Base Dissociation Constant (pKb)

-11.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

0828-0306 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 0828-0306 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0828-0306?
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What is the minimum amount of 0828-0306 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0828-0306
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0828-0306
  • 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 0828-0306 available by request