M453-0654 Screening compound: 6-(4-methylphenyl)-2-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

M453-0654 Screening compound: 6-(4-methylphenyl)-2-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
M453-0654 Screening compound: 6-(4-methylphenyl)-2-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound M453-0654
6-(4-methylphenyl)-2-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-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

M453-0654

Molecular Formula

C22H15F3N6O2 (C22 H15 F3 N6 O2)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)ccc1C(C=CC1=NN2Cc3nc(-c4cccc(C(F)(F)F)c4)no3)=NN1C2=O

InChI

InChI=1S/C22H15F3N6O2/c1-13-5-7-14(8-6-13)17-9-10-18-28-30(21(32)31(18)27-17)12-19-26-20(29-33-19)15-3-2-4-16(11-15)22(23,24)25/h2-11H,12H2,1H3

InChI Key

SXRJYNYBZIDAKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27542278

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.538

Distribution Coefficient, logD

5.538

Water Solubility, LogSw

-5.59

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

13.60

M453-0654 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with M453-0654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M453-0654?
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What is the minimum amount of M453-0654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M453-0654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M453-0654
  • 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 M453-0654 available by request