C099-0344 Screening compound: ethyl 4-(2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)benzoate

C099-0344 Screening compound: ethyl 4-(2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)benzoate
C099-0344 Screening compound: ethyl 4-(2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C099-0344
ethyl 4-(2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-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

C099-0344

Molecular Formula

C22H18FN5O4S (C22 H18 FN5 O4 S)

Compound Name

ethyl 4-(2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[1-(4-fluorophenyl)-4-oxo-1H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSC(N1)=Nc(n(-c(cc2)ccc2F)nc2)c2C1=O)=O)=O

InChI

InChI=1S/C22H18FN5O4S/c1-2-32-21(31)13-3-7-15(8-4-13)25-18(29)12-33-22-26-19-17(20(30)27-22)11-24-28(19)16-9-5-14(23)6-10-16/h3-11H,2,12H2,1H3,(H,25,29)(H,26,27,30)

InChI Key

IUONYAPPIOFLOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.48

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.740

Distribution Coefficient, logD

3.677

Water Solubility, LogSw

-3.87

Polar Surface Area

92.355

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

C099-0344 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

SH2 Library (10483 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with C099-0344 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C099-0344?
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What is the minimum amount of C099-0344 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C099-0344
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C099-0344
  • 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 C099-0344 available by request