M453-0594 Screening compound: 2-{[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-phenyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

M453-0594 Screening compound: 2-{[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-phenyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
M453-0594 Screening compound: 2-{[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-phenyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound M453-0594
2-{[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-phenyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

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

M453-0594

Molecular Formula

C20H12BrFN6O2 (C20 H12 BrFN6 O2)

Compound Name

2-{[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-phenyl-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

IUPAC name

2-{[3-(3-bromo-4-fluorophenyl)-124-oxadiazol-5-yl]methyl}-6-phenyl-2H3H-[124]triazolo[43-b]pyridazin-3-one

SMILES

O=C(N(Cc1nc(-c(cc2)cc(Br)c2F)no1)N=C1C=C2)N1N=C2c1ccccc1

InChI

InChI=1S/C20H12BrFN6O2/c21-14-10-13(6-7-15(14)22)19-23-18(30-26-19)11-27-20(29)28-17(25-27)9-8-16(24-28)12-4-2-1-3-5-12/h1-10H,11H2

InChI Key

IVRHXZASXXGZPP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542274

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.066

Distribution Coefficient, logD

5.066

Water Solubility, LogSw

-5.12

Polar Surface Area

76.100

Acid Dissociation Constant (pKa)

25.72

Base Dissociation Constant (pKb)

2.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

M453-0594 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with M453-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M453-0594?
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What is the minimum amount of M453-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M453-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M453-0594
  • 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 M453-0594 available by request