D058-0226 Screening compound: 9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole-3-sulfonic acid

D058-0226 Screening compound: 9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole-3-sulfonic acid
D058-0226 Screening compound: 9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole-3-sulfonic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0226
9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole-3-sulfonic acid

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

D058-0226

Molecular Formula

C15H12N4O3S (C15 H12 N4 O3 S)

Compound Name

9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole-3-sulfonic acid

IUPAC name

7-benzyl-2457-tetraazatricyclo[6.4.0.0^{26}]dodeca-1(12)35810-pentaene-3-sulfonic acid

SMILES

OS(c1nnc2n1c(cccc1)c1n2Cc1ccccc1)(=O)=O

InChI

InChI=1S/C15H12N4O3S/c20-23(21,22)15-17-16-14-18(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,20,21,22)

InChI Key

QGGOKUDLQZQDFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

328.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.140

Distribution Coefficient, logD

-13.515

Water Solubility, LogSw

-1.91

Polar Surface Area

67.712

Acid Dissociation Constant (pKa)

-3.66

Base Dissociation Constant (pKb)

2.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

D058-0226 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

DGK Inhibitors Library (10558 compounds)

Carbonic Anhydrase II Library (4939 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D058-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0226?
Check Price and Availability of D058-0226, 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 D058-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0226
  • 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 D058-0226 available by request