K404-0818 Screening compound: 3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

K404-0818 Screening compound: 3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium
K404-0818 Screening compound: 3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound K404-0818
3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-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

K404-0818

Molecular Formula

C21H24FN2O2 (C21 H24 FN2 O2)

Compound Name

3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

IUPAC name

3-(2-fluoro-4-methoxyphenyl)-3-hydroxy-1-phenyl-2H3H5H6H7H8H9H-1lambda5-imidazo[12-a]azepin-1-ylium

SMILES

COc1cc(F)c(C(C2)(N(CCCCC3)C3=[N+]2c2ccccc2)O)cc1

InChI

InChI=1S/C21H24FN2O2/c1-26-17-11-12-18(19(22)14-17)21(25)15-23(16-8-4-2-5-9-16)20-10-6-3-7-13-24(20)21/h2,4-5,8-9,11-12,14,25H,3,6-7,10,13,15H2,1H3/q+1/t21-/m0/s1

InChI Key

QZJLIGCGABDGBU-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02935937

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

355.43

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.378

Distribution Coefficient, logD

4.378

Water Solubility, LogSw

-4.33

Polar Surface Area

30.685

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-9.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

K404-0818 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 K404-0818 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K404-0818?
Check Price and Availability of K404-0818, 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 K404-0818 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K404-0818
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K404-0818
  • 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 K404-0818 available by request