K403-0453 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate

K403-0453 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
K403-0453 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0453
2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate

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

K403-0453

Molecular Formula

C27H33N5O6S3 (C27 H33 N5 O6 S3)

Compound Name

2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate

IUPAC name

24-diethyl 5-{2-[(4-cyclohexyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cccs3)=O)n2C2CCCCC2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C27H33N5O6S3/c1-4-37-25(35)21-16(3)22(26(36)38-5-2)41-24(21)29-20(33)15-40-27-31-30-19(32(27)17-10-7-6-8-11-17)14-28-23(34)18-12-9-13-39-18/h9,12-13,17H,4-8,10-11,14-15H2,1-3H3,(H,28,34)(H,29,33)

InChI Key

LCKPLYKRQGBZAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

619.79

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

4.287

Distribution Coefficient, logD

2.412

Water Solubility, LogSw

-4.14

Polar Surface Area

115.676

Acid Dissociation Constant (pKa)

5.53

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.10

K403-0453 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with K403-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0453?
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What is the minimum amount of K403-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0453
  • 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 K403-0453 available by request