C099-0329 Screening compound: 6-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

C099-0329 Screening compound: 6-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
C099-0329 Screening compound: 6-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C099-0329
6-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-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

C099-0329

Molecular Formula

C19H20FN5O2S (C19 H20 FN5 O2 S)

Compound Name

6-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1-(4-fluorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

IUPAC name

6-{[2-(azepan-1-yl)-2-oxoethyl]sulfanyl}-1-(4-fluorophenyl)-1H4H5H-pyrazolo[34-d]pyrimidin-4-one

SMILES

O=C(CSC(N1)=Nc(n(-c(cc2)ccc2F)nc2)c2C1=O)N1CCCCCC1

InChI

InChI=1S/C19H20FN5O2S/c20-13-5-7-14(8-6-13)25-17-15(11-21-25)18(27)23-19(22-17)28-12-16(26)24-9-3-1-2-4-10-24/h5-8,11H,1-4,9-10,12H2,(H,22,23,27)

InChI Key

IKRZUHAGIVWGDY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04456514

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.898

Distribution Coefficient, logD

2.835

Water Solubility, LogSw

-3.48

Polar Surface Area

65.175

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

C099-0329 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C099-0329 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C099-0329?
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What is the minimum amount of C099-0329 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C099-0329
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C099-0329
  • 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 C099-0329 available by request