K404-0820 Screening compound: 3-hydroxy-1-phenyl-3-(2-thienyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

K404-0820 Screening compound: 3-hydroxy-1-phenyl-3-(2-thienyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium
K404-0820 Screening compound: 3-hydroxy-1-phenyl-3-(2-thienyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound K404-0820
3-hydroxy-1-phenyl-3-(2-thienyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

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

K404-0820

Molecular Formula

C18H21N2OS (C18 H21 N2 OS)

Compound Name

3-hydroxy-1-phenyl-3-(2-thienyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

IUPAC name

3-hydroxy-1-phenyl-3-(thiophen-2-yl)-2H3H5H6H7H8H9H-1lambda5-imidazo[12-a]azepin-1-ylium

SMILES

OC(C1)(c2cccs2)N(CCCCC2)C2=[N+]1c1ccccc1

InChI

InChI=1S/C18H21N2OS/c21-18(16-10-7-13-22-16)14-19(15-8-3-1-4-9-15)17-11-5-2-6-12-20(17)18/h1,3-4,7-10,13,21H,2,5-6,11-12,14H2/q+1/t18-/m0/s1

InChI Key

NCMSWOIXDAJWOR-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02935939

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

313.44

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.905

Distribution Coefficient, logD

3.905

Water Solubility, LogSw

-3.92

Polar Surface Area

24.160

Acid Dissociation Constant (pKa)

14.59

Base Dissociation Constant (pKb)

-8.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

K404-0820 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K404-0820 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K404-0820?
Check Price and Availability of K404-0820, 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 K404-0820 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K404-0820
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K404-0820
  • 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 K404-0820 available by request