K781-8622 Screening compound: ethyl 2-(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}benzenesulfonyl)acetate

K781-8622 Screening compound: ethyl 2-(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}benzenesulfonyl)acetate
K781-8622 Screening compound: ethyl 2-(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}benzenesulfonyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-8622
ethyl 2-(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}benzenesulfonyl)acetate

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

K781-8622

Molecular Formula

C17H17N3O7S (C17 H17 N3 O7 S)

Compound Name

ethyl 2-(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}benzenesulfonyl)acetate

IUPAC name

ethyl 2-(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}benzenesulfonyl)acetate

SMILES

CCOC(CS(c(ccc(C(NCc1cnccc1)=O)c1)c1[N+]([O-])=O)(=O)=O)=O

InChI

InChI=1S/C17H17N3O7S/c1-2-27-16(21)11-28(25,26)15-6-5-13(8-14(15)20(23)24)17(22)19-10-12-4-3-7-18-9-12/h3-9H,2,10-11H2,1H3,(H,19,22)

InChI Key

OFLMQDJPMXLGBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02938086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.4

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.188

Distribution Coefficient, logD

1.188

Water Solubility, LogSw

-1.96

Polar Surface Area

116.445

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

K781-8622 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K781-8622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-8622?
Check Price and Availability of K781-8622, 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 K781-8622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-8622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-8622
  • 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 K781-8622 available by request