4486-0058 Screening compound: 3-{[(4-nitrophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

4486-0058 Screening compound: 3-{[(4-nitrophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
4486-0058 Screening compound: 3-{[(4-nitrophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole alternative view

Chemical Structure Depiction of ChemDiv screening compound 4486-0058
3-{[(4-nitrophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

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

4486-0058

Molecular Formula

C16H11N5O2S (C16 H11 N5 O2 S)

Compound Name

3-{[(4-nitrophenyl)methyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

IUPAC name

3-{[(4-nitrophenyl)methyl]sulfanyl}-5H-[124]triazino[56-b]indole

SMILES

[O-][N+](c1ccc(CSc2nnc(c(cccc3)c3[nH]3)c3n2)cc1)=O

InChI

InChI=1S/C16H11N5O2S/c22-21(23)11-7-5-10(6-8-11)9-24-16-18-15-14(19-20-16)12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,17,18,20)

InChI Key

LBEULDKEQQDTAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01413798

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.950

Distribution Coefficient, logD

2.950

Water Solubility, LogSw

-3.40

Polar Surface Area

74.916

Acid Dissociation Constant (pKa)

17.67

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.30

4486-0058 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

CNS Annotated Library (688 compounds)

DGK Inhibitors Library (10558 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4486-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4486-0058?
Check Price and Availability of 4486-0058, 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 4486-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4486-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4486-0058
  • 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 4486-0058 available by request