8009-3652 Screening compound: 4,5-diphenyl-4H-1,2,4-triazol-3-yl (8-nitro-5-quinolyl) sulfide

8009-3652 Screening compound: 4,5-diphenyl-4H-1,2,4-triazol-3-yl (8-nitro-5-quinolyl) sulfide
8009-3652 Screening compound: 4,5-diphenyl-4H-1,2,4-triazol-3-yl (8-nitro-5-quinolyl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-3652
4,5-diphenyl-4H-1,2,4-triazol-3-yl (8-nitro-5-quinolyl) sulfide

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

8009-3652

Molecular Formula

C23H15N5O2S (C23 H15 N5 O2 S)

Compound Name

4,5-diphenyl-4H-1,2,4-triazol-3-yl (8-nitro-5-quinolyl) sulfide

IUPAC name

5-[(45-diphenyl-4H-124-triazol-3-yl)sulfanyl]-8-nitroquinoline

SMILES

[O-][N+](c(c1ncccc11)ccc1Sc1nnc(-c2ccccc2)n1-c1ccccc1)=O

InChI

InChI=1S/C23H15N5O2S/c29-28(30)19-13-14-20(18-12-7-15-24-21(18)19)31-23-26-25-22(16-8-3-1-4-9-16)27(23)17-10-5-2-6-11-17/h1-15H

InChI Key

LLGPESOSISBEEW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01571790

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.007

Distribution Coefficient, logD

5.007

Water Solubility, LogSw

-5.20

Polar Surface Area

67.326

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8009-3652 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8009-3652 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-3652?
Check Price and Availability of 8009-3652, 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 8009-3652 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-3652
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-3652
  • 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 8009-3652 available by request