K403-0416 Screening compound: ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K403-0416 Screening compound: ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K403-0416 Screening compound: ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)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 K403-0416
ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)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

K403-0416

Molecular Formula

C21H23N5O4S3 (C21 H23 N5 O4 S3)

Compound Name

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

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cccs3)=O)n2C)=O)sc2c1CCC2)=O

InChI

InChI=1S/C21H23N5O4S3/c1-3-30-20(29)17-12-6-4-7-13(12)33-19(17)23-16(27)11-32-21-25-24-15(26(21)2)10-22-18(28)14-8-5-9-31-14/h5,8-9H,3-4,6-7,10-11H2,1-2H3,(H,22,28)(H,23,27)

InChI Key

BFGUWRVHGFQKTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410850

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.64

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.538

Distribution Coefficient, logD

0.466

Water Solubility, LogSw

-2.77

Polar Surface Area

95.714

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

0.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

K403-0416 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 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:
  • Immune system
  • Cancer
  • 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 K403-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0416?
Check Price and Availability of K403-0416, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K403-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0416
  • 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 K403-0416 available by request