K403-1058 Screening compound: ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K403-1058 Screening compound: ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K403-1058 Screening compound: ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-1058
ethyl 2-{2-[(4-methyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-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

K403-1058

Molecular Formula

C24H29N5O4S3 (C24 H29 N5 O4 S3)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c1c(NC(C(C)Sc2nnc(CNC(c3cccs3)=O)n2C)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C24H29N5O4S3/c1-4-33-23(32)19-15-9-6-5-7-10-16(15)36-22(19)26-20(30)14(2)35-24-28-27-18(29(24)3)13-25-21(31)17-11-8-12-34-17/h8,11-12,14H,4-7,9-10,13H2,1-3H3,(H,25,31)(H,26,30)/t14-/m0/s1

InChI Key

KBVQNWAQMWVWKC-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD04411414

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

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.010

Distribution Coefficient, logD

1.708

Water Solubility, LogSw

-4.09

Polar Surface Area

95.893

Acid Dissociation Constant (pKa)

5.10

Base Dissociation Constant (pKb)

2.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.80

K403-1058 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with K403-1058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-1058?
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What is the minimum amount of K403-1058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-1058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-1058
  • 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 K403-1058 available by request