K781-5734 Screening compound: N-(2-chloro-4-nitrophenyl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide

K781-5734 Screening compound: N-(2-chloro-4-nitrophenyl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
K781-5734 Screening compound: N-(2-chloro-4-nitrophenyl)-2-{[5-(4-methoxyphenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5734
N-(2-chloro-4-nitrophenyl)-2-{[5-(4-methoxyphenyl)-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

K781-5734

Molecular Formula

C20H15ClN6O5S (C20 H15 ClN6 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1N1C(SCC(Nc(ccc([N+]([O-])=O)c2)c2Cl)=O)=Nc([nH]nc2)c2C1=O

InChI

InChI=1S/C20H15ClN6O5S/c1-32-13-5-2-11(3-6-13)26-19(29)14-9-22-25-18(14)24-20(26)33-10-17(28)23-16-7-4-12(27(30)31)8-15(16)21/h2-9H,10H2,1H3,(H,22,25)(H,23,28)

InChI Key

NGPURLZEVYBFHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094314

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.9

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.830

Distribution Coefficient, logD

2.778

Water Solubility, LogSw

-3.55

Polar Surface Area

112.803

Acid Dissociation Constant (pKa)

8.30

Base Dissociation Constant (pKb)

3.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

K781-5734 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with K781-5734 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5734?
Check Price and Availability of K781-5734, 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 K781-5734 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5734
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5734
  • 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 K781-5734 available by request