F472-0781 Screening compound: N-(butan-2-yl)-1-{[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-methyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

F472-0781 Screening compound: N-(butan-2-yl)-1-{[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-methyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
F472-0781 Screening compound: N-(butan-2-yl)-1-{[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-methyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F472-0781
N-(butan-2-yl)-1-{[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-methyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

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

F472-0781

Molecular Formula

C25H27N5O3S (C25 H27 N5 O3 S)

Compound Name

N-(butan-2-yl)-1-{[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-methyl-5-oxo-4H,5H-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

IUPAC name

N-(butan-2-yl)-1-{[2-(25-dimethylphenyl)-2-oxoethyl]sulfanyl}-4-methyl-5-oxo-4H5H-[124]triazolo[43-a]quinazoline-8-carboxamide

SMILES

CCC(C)NC(c(cc1)cc(-n2c(SCC(c3c(C)ccc(C)c3)=O)nnc2N2C)c1C2=O)=O

InChI

InChI=1S/C25H27N5O3S/c1-6-16(4)26-22(32)17-9-10-18-20(12-17)30-24(29(5)23(18)33)27-28-25(30)34-13-21(31)19-11-14(2)7-8-15(19)3/h7-12,16H,6,13H2,1-5H3,(H,26,32)/t16-/m0/s1

InChI Key

RCXDQHCHIXHINU-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27132678

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.187

Distribution Coefficient, logD

3.187

Water Solubility, LogSw

-3.51

Polar Surface Area

76.722

Acid Dissociation Constant (pKa)

14.43

Base Dissociation Constant (pKb)

-1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

F472-0781 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Angiogenesis library (14822 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with F472-0781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F472-0781?
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What is the minimum amount of F472-0781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F472-0781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F472-0781
  • 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 F472-0781 available by request