F401-0545 Screening compound: 1-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

F401-0545 Screening compound: 1-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
F401-0545 Screening compound: 1-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F401-0545
1-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-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

F401-0545

Molecular Formula

C19H16ClFN4O2S2 (C19 H16 ClFN4 O2 S2)

Compound Name

1-[(2-chloro-6-fluorobenzyl)sulfanyl]-4-(tetrahydro-2-furanylmethyl)thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

IUPAC name

12-{[(2-chloro-6-fluorophenyl)methyl]sulfanyl}-8-[(oxolan-2-yl)methyl]-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-7-one

SMILES

O=C(c(scc1)c1-n12)N(CC3OCCC3)c2nnc1SCc(c(F)ccc1)c1Cl

InChI

InChI=1S/C19H16ClFN4O2S2/c20-13-4-1-5-14(21)12(13)10-29-19-23-22-18-24(9-11-3-2-7-27-11)17(26)16-15(25(18)19)6-8-28-16/h1,4-6,8,11H,2-3,7,9-10H2/t11-/m1/s1

InChI Key

FRSSHCYSSLNHRY-LLVKDONJSA-N

MDL Number (MFCD)

MFCD27124374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.94

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.901

Distribution Coefficient, logD

3.901

Water Solubility, LogSw

-4.23

Polar Surface Area

48.985

Acid Dissociation Constant (pKa)

23.54

Base Dissociation Constant (pKb)

-4.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

F401-0545 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • 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 F401-0545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F401-0545?
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What is the minimum amount of F401-0545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F401-0545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F401-0545
  • 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 F401-0545 available by request