K403-0422 Screening compound: ethyl 2-(2-{[4-(4-bromophenyl)-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K403-0422 Screening compound: ethyl 2-(2-{[4-(4-bromophenyl)-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K403-0422 Screening compound: ethyl 2-(2-{[4-(4-bromophenyl)-5-{[(thiophen-2-yl)formamido]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 K403-0422
ethyl 2-(2-{[4-(4-bromophenyl)-5-{[(thiophen-2-yl)formamido]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

K403-0422

Molecular Formula

C28H28BrN5O4S3 (C28 H28 BrN5 O4 S3)

Compound Name

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

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cccs3)=O)n2-c(cc2)ccc2Br)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C28H28BrN5O4S3/c1-2-38-27(37)24-19-7-4-3-5-8-20(19)41-26(24)31-23(35)16-40-28-33-32-22(15-30-25(36)21-9-6-14-39-21)34(28)18-12-10-17(29)11-13-18/h6,9-14H,2-5,7-8,15-16H2,1H3,(H,30,36)(H,31,35)

InChI Key

UWHJDJKUNRIIDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410855

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

674.66

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.850

Distribution Coefficient, logD

3.890

Water Solubility, LogSw

-5.35

Polar Surface Area

95.341

Acid Dissociation Constant (pKa)

5.44

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.10

K403-0422 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K403-0422 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0422?
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What is the minimum amount of K403-0422 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0422
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0422
  • 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 K403-0422 available by request