K403-0084 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate

K403-0084 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
K403-0084 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-nitrophenyl)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 K403-0084
2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-nitrophenyl)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

K403-0084

Molecular Formula

C29H34N6O8S2 (C29 H34 N6 O8 S2)

Compound Name

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

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c(cc3)ccc3[N+]([O-])=O)=O)n2C2CCCCC2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C29H34N6O8S2/c1-4-42-27(38)23-17(3)24(28(39)43-5-2)45-26(23)31-22(36)16-44-29-33-32-21(34(29)19-9-7-6-8-10-19)15-30-25(37)18-11-13-20(14-12-18)35(40)41/h11-14,19H,4-10,15-16H2,1-3H3,(H,30,37)(H,31,36)

InChI Key

DFMMNDZSXGBPOI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410554

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

658.76

Hydrogen Bond Acceptors Count

17.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

14

Partition Coefficient, logP

4.377

Distribution Coefficient, logD

2.503

Water Solubility, LogSw

-4.34

Polar Surface Area

148.039

Acid Dissociation Constant (pKa)

5.53

Base Dissociation Constant (pKb)

2.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.80

K403-0084 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with K403-0084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0084?
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What is the minimum amount of K403-0084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0084
  • 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 K403-0084 available by request