K403-0064 Screening compound: ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate

K403-0064 Screening compound: ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carboxylate
K403-0064 Screening compound: ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(4-nitrophenyl)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 K403-0064
ethyl 2-(2-{[4-(4-ethoxyphenyl)-5-{[(4-nitrophenyl)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

K403-0064

Molecular Formula

C32H34N6O7S2 (C32 H34 N6 O7 S2)

Compound Name

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

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c(cc3)ccc3[N+]([O-])=O)=O)n2-c(cc2)ccc2OCC)=O)sc2c1CCCCC2)=O

InChI

InChI=1S/C32H34N6O7S2/c1-3-44-23-16-14-21(15-17-23)37-26(18-33-29(40)20-10-12-22(13-11-20)38(42)43)35-36-32(37)46-19-27(39)34-30-28(31(41)45-4-2)24-8-6-5-7-9-25(24)47-30/h10-17H,3-9,18-19H2,1-2H3,(H,33,40)(H,34,39)

InChI Key

SJPIVUHMTBAELV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410538

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

678.79

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

5.476

Distribution Coefficient, logD

3.516

Water Solubility, LogSw

-5.29

Polar Surface Area

134.828

Acid Dissociation Constant (pKa)

5.44

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.40

K403-0064 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 K403-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0064?
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What is the minimum amount of K403-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0064
  • 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 K403-0064 available by request