K781-5361 Screening compound: 2-{[(3-bromophenyl)methyl]sulfanyl}-N-octylpyridine-3-carboxamide

K781-5361 Screening compound: 2-{[(3-bromophenyl)methyl]sulfanyl}-N-octylpyridine-3-carboxamide
K781-5361 Screening compound: 2-{[(3-bromophenyl)methyl]sulfanyl}-N-octylpyridine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5361
2-{[(3-bromophenyl)methyl]sulfanyl}-N-octylpyridine-3-carboxamide

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

K781-5361

Molecular Formula

C21H27BrN2OS (C21 H27 BrN2 OS)

Compound Name

2-{[(3-bromophenyl)methyl]sulfanyl}-N-octylpyridine-3-carboxamide

IUPAC name

2-{[(3-bromophenyl)methyl]sulfanyl}-N-octylpyridine-3-carboxamide

SMILES

CCCCCCCCNC(c1cccnc1SCc1cccc(Br)c1)=O

InChI

InChI=1S/C21H27BrN2OS/c1-2-3-4-5-6-7-13-23-20(25)19-12-9-14-24-21(19)26-16-17-10-8-11-18(22)15-17/h8-12,14-15H,2-7,13,16H2,1H3,(H,23,25)

InChI Key

SHQQTRDTOJVXLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.507

Distribution Coefficient, logD

6.507

Water Solubility, LogSw

-5.62

Polar Surface Area

33.673

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

K781-5361 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with K781-5361 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5361?
Check Price and Availability of K781-5361, 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 K781-5361 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5361
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5361
  • 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 K781-5361 available by request