F458-0130 Screening compound: 1-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-4-(2-phenylethyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one

F458-0130 Screening compound: 1-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-4-(2-phenylethyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
F458-0130 Screening compound: 1-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-4-(2-phenylethyl)-4H,5H-[1,2,4]triazolo[4,3-a]quinazolin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F458-0130
1-{[(2-chloro-4-fluorophenyl)methyl]sulfanyl}-4-(2-phenylethyl)-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

F458-0130

Molecular Formula

C24H18ClFN4OS (C24 H18 ClFN4 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C(c(cccc1)c1-n12)N(CCc3ccccc3)c2nnc1SCc(ccc(F)c1)c1Cl

InChI

InChI=1S/C24H18ClFN4OS/c25-20-14-18(26)11-10-17(20)15-32-24-28-27-23-29(13-12-16-6-2-1-3-7-16)22(31)19-8-4-5-9-21(19)30(23)24/h1-11,14H,12-13,15H2

InChI Key

XJTURSIOGINZAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27130680

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.95

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

5.496

Distribution Coefficient, logD

5.496

Water Solubility, LogSw

-5.92

Polar Surface Area

39.290

Acid Dissociation Constant (pKa)

22.07

Base Dissociation Constant (pKb)

-4.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

F458-0130 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with F458-0130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F458-0130?
Check Price and Availability of F458-0130, 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 F458-0130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F458-0130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F458-0130
  • 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 F458-0130 available by request