F813-4486 Screening compound: methyl 2-(2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetamido)benzoate

F813-4486 Screening compound: methyl 2-(2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetamido)benzoate
F813-4486 Screening compound: methyl 2-(2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound F813-4486
methyl 2-(2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetamido)benzoate

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

F813-4486

Molecular Formula

C24H21N5O3S2 (C24 H21 N5 O3 S2)

Compound Name

methyl 2-(2-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 2-(2-{[2-(1234-tetrahydroisoquinolin-2-yl)-[13]thiazolo[45-d]pyrimidin-7-yl]sulfanyl}acetamido)benzoate

SMILES

COC(c(cccc1)c1NC(CSc1c2sc(N(CC3)Cc4c3cccc4)nc2ncn1)=O)=O

InChI

InChI=1S/C24H21N5O3S2/c1-32-23(31)17-8-4-5-9-18(17)27-19(30)13-33-22-20-21(25-14-26-22)28-24(34-20)29-11-10-15-6-2-3-7-16(15)12-29/h2-9,14H,10-13H2,1H3,(H,27,30)

InChI Key

LIBDSAQQAIBQHA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16637464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.59

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

4.641

Distribution Coefficient, logD

4.625

Water Solubility, LogSw

-4.40

Polar Surface Area

77.510

Acid Dissociation Constant (pKa)

8.84

Base Dissociation Constant (pKb)

1.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

F813-4486 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with F813-4486 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F813-4486?
Check Price and Availability of F813-4486, 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 F813-4486 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F813-4486
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F813-4486
  • 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 F813-4486 available by request