K404-0857 Screening compound: 1-(2,5-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

K404-0857 Screening compound: 1-(2,5-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium
K404-0857 Screening compound: 1-(2,5-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound K404-0857
1-(2,5-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-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

K404-0857

Molecular Formula

C23H29N2O4 (C23 H29 N2 O4)

Compound Name

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

IUPAC name

1-(25-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-2H3H5H6H7H8H9H-1lambda5-imidazo[12-a]azepin-1-ylium

SMILES

COc1ccc(C(C2)(N(CCCCC3)C3=[N+]2c(cc(cc2)OC)c2OC)O)cc1

InChI

InChI=1S/C23H29N2O4/c1-27-18-10-8-17(9-11-18)23(26)16-24(22-7-5-4-6-14-25(22)23)20-15-19(28-2)12-13-21(20)29-3/h8-13,15,26H,4-7,14,16H2,1-3H3/q+1/t23-/m0/s1

InChI Key

CLEJTIJEXYEFDG-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02935959

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

397.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.262

Distribution Coefficient, logD

4.262

Water Solubility, LogSw

-4.16

Polar Surface Area

45.559

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-9.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.50

K404-0857 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K404-0857 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K404-0857?
Check Price and Availability of K404-0857, 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 K404-0857 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K404-0857
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K404-0857
  • 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 K404-0857 available by request