K404-0404 Screening compound: 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methylphenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium

K404-0404 Screening compound: 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methylphenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
K404-0404 Screening compound: 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methylphenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound K404-0404
3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methylphenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-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

K404-0404

Molecular Formula

C21H25N2O3S (C21 H25 N2 O3 S)

Compound Name

3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(3-methylphenyl)-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium

IUPAC name

3-(34-dimethoxyphenyl)-3-hydroxy-1-(3-methylphenyl)-2H3H5H6H7H-1lambda5-imidazo[21-b][13]thiazin-1-ylium

SMILES

Cc1cccc([N+](C2)=C3SCCCN3C2(c(cc2)cc(OC)c2OC)O)c1

InChI

InChI=1S/C21H25N2O3S/c1-15-6-4-7-17(12-15)22-14-21(24,23-10-5-11-27-20(22)23)16-8-9-18(25-2)19(13-16)26-3/h4,6-9,12-13,24H,5,10-11,14H2,1-3H3/q+1/t21-/m0/s1

InChI Key

LKIJIAGQIVQFLO-NRFANRHFSA-N

MDL Number (MFCD)

MFCD02935824

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

385.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.308

Distribution Coefficient, logD

4.308

Water Solubility, LogSw

-4.18

Polar Surface Area

38.772

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-6.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

K404-0404 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K404-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K404-0404?
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What is the minimum amount of K404-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K404-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K404-0404
  • 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 K404-0404 available by request