K403-0611 Screening compound: ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K403-0611 Screening compound: ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K403-0611 Screening compound: ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0611
ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

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

K403-0611

Molecular Formula

C29H35N5O5S2 (C29 H35 N5 O5 S2)

Compound Name

ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(4-cyclohexyl-5-{[(3-methoxyphenyl)formamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetamido}-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cc(OC)ccc3)=O)n2C2CCCCC2)=O)sc2c1CCC2)=O

InChI

InChI=1S/C29H35N5O5S2/c1-3-39-28(37)25-21-13-8-14-22(21)41-27(25)31-24(35)17-40-29-33-32-23(34(29)19-10-5-4-6-11-19)16-30-26(36)18-9-7-12-20(15-18)38-2/h7,9,12,15,19H,3-6,8,10-11,13-14,16-17H2,1-2H3,(H,30,36)(H,31,35)

InChI Key

YQIKQQFDCSJUPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04411010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

597.76

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.636

Distribution Coefficient, logD

2.564

Water Solubility, LogSw

-4.44

Polar Surface Area

101.734

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

2.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.30

K403-0611 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with K403-0611 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0611?
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What is the minimum amount of K403-0611 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0611
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0611
  • 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 K403-0611 available by request