8005-6045 Screening compound: N'~3~-[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]-1,5-diphenyl-1H-1,2,4-triazole-3-carbohydrazide

8005-6045 Screening compound: N'~3~-[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]-1,5-diphenyl-1H-1,2,4-triazole-3-carbohydrazide
8005-6045 Screening compound: N'~3~-[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]-1,5-diphenyl-1H-1,2,4-triazole-3-carbohydrazide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-6045
N'~3~-[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]-1,5-diphenyl-1H-1,2,4-triazole-3-carbohydrazide

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

8005-6045

Molecular Formula

C22H16BrN5O2 (C22 H16 BrN5 O2)

Compound Name

N'~3~-[(E)-1-(3-bromo-4-hydroxyphenyl)methylidene]-1,5-diphenyl-1H-1,2,4-triazole-3-carbohydrazide

IUPAC name

N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-15-diphenyl-1H-124-triazole-3-carbohydrazide

SMILES

Oc(ccc(/C=N/NC(c(nc1-c2ccccc2)nn1-c1ccccc1)=O)c1)c1Br

InChI

InChI=1S/C22H16BrN5O2/c23-18-13-15(11-12-19(18)29)14-24-26-22(30)20-25-21(16-7-3-1-4-8-16)28(27-20)17-9-5-2-6-10-17/h1-14,29H,(H,26,30)

InChI Key

DBHKGYAYYKJRLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00820774

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.783

Distribution Coefficient, logD

4.759

Water Solubility, LogSw

-4.44

Polar Surface Area

75.753

Acid Dissociation Constant (pKa)

8.64

Base Dissociation Constant (pKb)

-0.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8005-6045 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8005-6045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-6045?
Check Price and Availability of 8005-6045, 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 8005-6045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-6045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-6045
  • 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 8005-6045 available by request