K403-0446 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K403-0446 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K403-0446 Screening compound: ethyl 2-{2-[(4-butyl-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 K403-0446
ethyl 2-{2-[(4-butyl-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

K403-0446

Molecular Formula

C24H29N5O4S3 (C24 H29 N5 O4 S3)

Compound Name

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

SMILES

CCCCn1c(SCC(Nc2c(C(OCC)=O)c(CCC3)c3s2)=O)nnc1CNC(c1cccs1)=O

InChI

InChI=1S/C24H29N5O4S3/c1-3-5-11-29-18(13-25-21(31)17-10-7-12-34-17)27-28-24(29)35-14-19(30)26-22-20(23(32)33-4-2)15-8-6-9-16(15)36-22/h7,10,12H,3-6,8-9,11,13-14H2,1-2H3,(H,25,31)(H,26,30)

InChI Key

HSASNOONVQJYAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.72

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.028

Distribution Coefficient, logD

1.956

Water Solubility, LogSw

-3.95

Polar Surface Area

94.883

Acid Dissociation Constant (pKa)

5.33

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

K403-0446 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Others
  • GPCR

References: we are preparing a list of scientific research reports with K403-0446 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0446?
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What is the minimum amount of K403-0446 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0446
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0446
  • 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 K403-0446 available by request