K403-0544 Screening compound: ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K403-0544 Screening compound: ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K403-0544 Screening compound: ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0544
ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[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

K403-0544

Molecular Formula

C25H28FN5O4S2 (C25 H28 FN5 O4 S2)

Compound Name

ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(5-{[(3-fluorophenyl)formamido]methyl}-4-methyl-4H-124-triazol-3-yl)sulfanyl]acetamido}-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cc(F)ccc3)=O)n2C)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C25H28FN5O4S2/c1-3-35-24(34)21-17-10-5-4-6-11-18(17)37-23(21)28-20(32)14-36-25-30-29-19(31(25)2)13-27-22(33)15-8-7-9-16(26)12-15/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,27,33)(H,28,32)

InChI Key

XFICGKWOZQLJEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410950

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.66

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

3.732

Distribution Coefficient, logD

1.680

Water Solubility, LogSw

-4.16

Polar Surface Area

94.661

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

K403-0544 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K403-0544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0544?
Check Price and Availability of K403-0544, 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 K403-0544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0544
  • 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 K403-0544 available by request