K403-0078 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K403-0078 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K403-0078 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0078
ethyl 2-{2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-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

K403-0078

Molecular Formula

C27H32N6O6S2 (C27 H32 N6 O6 S2)

Compound Name

ethyl 2-{2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(4-butyl-5-{[(4-nitrophenyl)formamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetamido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCCCn1c(SCC(Nc2c(C(OCC)=O)c(CCCC3)c3s2)=O)nnc1CNC(c(cc1)ccc1[N+]([O-])=O)=O

InChI

InChI=1S/C27H32N6O6S2/c1-3-5-14-32-21(15-28-24(35)17-10-12-18(13-11-17)33(37)38)30-31-27(32)40-16-22(34)29-25-23(26(36)39-4-2)19-8-6-7-9-20(19)41-25/h10-13H,3-9,14-16H2,1-2H3,(H,28,35)(H,29,34)

InChI Key

ROHUWGBCXFEJCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410548

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

600.72

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.529

Distribution Coefficient, logD

2.478

Water Solubility, LogSw

-4.28

Polar Surface Area

126.880

Acid Dissociation Constant (pKa)

5.35

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

K403-0078 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 K403-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0078?
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What is the minimum amount of K403-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0078
  • 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 K403-0078 available by request