F813-4559 Screening compound: 1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}ethan-1-one

F813-4559 Screening compound: 1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}ethan-1-one
F813-4559 Screening compound: 1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound F813-4559
1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}ethan-1-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

F813-4559

Molecular Formula

C25H23N5O2S2 (C25 H23 N5 O2 S2)

Compound Name

1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}ethan-1-one

IUPAC name

1-(6-methyl-34-dihydro-2H-14-benzoxazin-4-yl)-2-{[2-(1234-tetrahydroisoquinolin-2-yl)-[13]thiazolo[45-d]pyrimidin-7-yl]sulfanyl}ethan-1-one

SMILES

Cc(cc1)cc2c1OCCN2C(CSc1c2sc(N(CC3)Cc4c3cccc4)nc2ncn1)=O

InChI

InChI=1S/C25H23N5O2S2/c1-16-6-7-20-19(12-16)30(10-11-32-20)21(31)14-33-24-22-23(26-15-27-24)28-25(34-22)29-9-8-17-4-2-3-5-18(17)13-29/h2-7,12,15H,8-11,13-14H2,1H3

InChI Key

ZSWRRCLSGJVORU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16637474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.164

Distribution Coefficient, logD

5.164

Water Solubility, LogSw

-5.01

Polar Surface Area

56.892

Acid Dissociation Constant (pKa)

17.68

Base Dissociation Constant (pKb)

1.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

F813-4559 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with F813-4559 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F813-4559?
Check Price and Availability of F813-4559, 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 F813-4559 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F813-4559
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F813-4559
  • 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 F813-4559 available by request