4715-0047 Screening compound: 2-[({5-methyl-8-nitro-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

4715-0047 Screening compound: 2-[({5-methyl-8-nitro-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
4715-0047 Screening compound: 2-[({5-methyl-8-nitro-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4715-0047
2-[({5-methyl-8-nitro-5H-[1,2,4]triazino[5,6-b]indol-3-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

4715-0047

Molecular Formula

C19H12N6O4S (C19 H12 N6 O4 S)

Compound Name

2-[({5-methyl-8-nitro-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

IUPAC name

2-[({5-methyl-8-nitro-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)methyl]-23-dihydro-1H-isoindole-13-dione

SMILES

Cn1c2nc(SCN(C(c3c4cccc3)=O)C4=O)nnc2c2c1ccc([N+]([O-])=O)c2

InChI

InChI=1S/C19H12N6O4S/c1-23-14-7-6-10(25(28)29)8-13(14)15-16(23)20-19(22-21-15)30-9-24-17(26)11-4-2-3-5-12(11)18(24)27/h2-8H,9H2,1H3

InChI Key

LTEKDPGGOOIASK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02174982

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.41

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.849

Distribution Coefficient, logD

2.849

Water Solubility, LogSw

-3.47

Polar Surface Area

94.823

Acid Dissociation Constant (pKa)

25.25

Base Dissociation Constant (pKb)

-1.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.50

4715-0047 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4715-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4715-0047?
Check Price and Availability of 4715-0047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4715-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4715-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4715-0047
  • 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 4715-0047 available by request