C099-0348 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

C099-0348 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
C099-0348 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C099-0348
N-(2H-1,3-benzodioxol-5-yl)-2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

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

C099-0348

Molecular Formula

C20H14FN5O4S (C20 H14 FN5 O4 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[1-(4-fluorophenyl)-4-oxo-1H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}acetamide

SMILES

O=C(CSC(N1)=Nc(n(-c(cc2)ccc2F)nc2)c2C1=O)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C20H14FN5O4S/c21-11-1-4-13(5-2-11)26-18-14(8-22-26)19(28)25-20(24-18)31-9-17(27)23-12-3-6-15-16(7-12)30-10-29-15/h1-8H,9-10H2,(H,23,27)(H,24,25,28)

InChI Key

QSVPMQCLQWCPQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.972

Distribution Coefficient, logD

2.909

Water Solubility, LogSw

-3.46

Polar Surface Area

88.716

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

C099-0348 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

KRAS-Targeted Library (16000 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C099-0348 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C099-0348?
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What is the minimum amount of C099-0348 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C099-0348
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C099-0348
  • 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 C099-0348 available by request