K403-0048 Screening compound: ethyl 2-{2-[(5-{[(4-butoxyphenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K403-0048 Screening compound: ethyl 2-{2-[(5-{[(4-butoxyphenyl)formamido]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K403-0048 Screening compound: ethyl 2-{2-[(5-{[(4-butoxyphenyl)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 K403-0048
ethyl 2-{2-[(5-{[(4-butoxyphenyl)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

K403-0048

Molecular Formula

C29H37N5O5S2 (C29 H37 N5 O5 S2)

Compound Name

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

SMILES

CCCCOc(cc1)ccc1C(NCc(n1C)nnc1SCC(Nc1c(C(OCC)=O)c(CCCCC2)c2s1)=O)=O

InChI

InChI=1S/C29H37N5O5S2/c1-4-6-16-39-20-14-12-19(13-15-20)26(36)30-17-23-32-33-29(34(23)3)40-18-24(35)31-27-25(28(37)38-5-2)21-10-8-7-9-11-22(21)41-27/h12-15H,4-11,16-18H2,1-3H3,(H,30,36)(H,31,35)

InChI Key

PRBFHEPKHXNJQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

599.78

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.041

Distribution Coefficient, logD

2.990

Water Solubility, LogSw

-4.56

Polar Surface Area

102.079

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.30

K403-0048 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with K403-0048 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0048?
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What is the minimum amount of K403-0048 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0048
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0048
  • 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 K403-0048 available by request