F458-0042 Screening compound: 1-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4-(3-methylbutyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

F458-0042 Screening compound: 1-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4-(3-methylbutyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
F458-0042 Screening compound: 1-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4-(3-methylbutyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F458-0042
1-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4-(3-methylbutyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-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

F458-0042

Molecular Formula

C21H20ClFN4OS (C21 H20 ClFN4 OS)

Compound Name

1-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4-(3-methylbutyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

IUPAC name

1-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-4-(3-methylbutyl)-4H5H-[124]triazolo[43-a]quinazolin-5-one

SMILES

CC(C)CCN(c(n1-c2c3cccc2)nnc1SCc(c(F)ccc1)c1Cl)C3=O

InChI

InChI=1S/C21H20ClFN4OS/c1-13(2)10-11-26-19(28)14-6-3-4-9-18(14)27-20(26)24-25-21(27)29-12-15-16(22)7-5-8-17(15)23/h3-9,13H,10-12H2,1-2H3

InChI Key

STHFFMDGZMRBSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14954915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.93

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.223

Distribution Coefficient, logD

5.223

Water Solubility, LogSw

-5.38

Polar Surface Area

39.562

Acid Dissociation Constant (pKa)

22.71

Base Dissociation Constant (pKb)

-4.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

F458-0042 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with F458-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F458-0042?
Check Price and Availability of F458-0042, 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 F458-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F458-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F458-0042
  • 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 F458-0042 available by request