K781-0708 Screening compound: 2-{[5-(2-bromophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide

K781-0708 Screening compound: 2-{[5-(2-bromophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide
K781-0708 Screening compound: 2-{[5-(2-bromophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-0708
2-{[5-(2-bromophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]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

K781-0708

Molecular Formula

C21H18BrN5O3S (C21 H18 BrN5 O3 S)

Compound Name

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

IUPAC name

2-{[5-(2-bromophenyl)-4-oxo-1H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}-N-[(4-methoxyphenyl)methyl]acetamide

SMILES

COc1ccc(CNC(CSC(N2c(cccc3)c3Br)=Nc([nH]nc3)c3C2=O)=O)cc1

InChI

InChI=1S/C21H18BrN5O3S/c1-30-14-8-6-13(7-9-14)10-23-18(28)12-31-21-25-19-15(11-24-26-19)20(29)27(21)17-5-3-2-4-16(17)22/h2-9,11H,10,12H2,1H3,(H,23,28)(H,24,26)

InChI Key

VCMDFBZQQFGJDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111836

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.852

Distribution Coefficient, logD

2.850

Water Solubility, LogSw

-3.47

Polar Surface Area

81.141

Acid Dissociation Constant (pKa)

9.27

Base Dissociation Constant (pKb)

4.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

K781-0708 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with K781-0708 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-0708?
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What is the minimum amount of K781-0708 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-0708
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-0708
  • 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 K781-0708 available by request