K403-0647 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate

K403-0647 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-2,4-dicarboxylate
K403-0647 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)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 K403-0647
2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)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

K403-0647

Molecular Formula

C31H39N5O6S2 (C31 H39 N5 O6 S2)

Compound Name

2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(3,4-dimethylphenyl)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-{[(34-dimethylphenyl)formamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetamido}-3-methylthiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cc(C)c(C)cc3)=O)n2C2CCCCC2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C31H39N5O6S2/c1-6-41-29(39)25-20(5)26(30(40)42-7-2)44-28(25)33-24(37)17-43-31-35-34-23(36(31)22-11-9-8-10-12-22)16-32-27(38)21-14-13-18(3)19(4)15-21/h13-15,22H,6-12,16-17H2,1-5H3,(H,32,38)(H,33,37)

InChI Key

QCLZKGKIMGQAIV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04411041

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

641.81

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

5.438

Distribution Coefficient, logD

3.563

Water Solubility, LogSw

-5.33

Polar Surface Area

114.658

Acid Dissociation Constant (pKa)

5.53

Base Dissociation Constant (pKb)

2.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.40

K403-0647 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 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
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K403-0647 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0647?
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What is the minimum amount of K403-0647 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0647
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0647
  • 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 K403-0647 available by request