K403-1083 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K403-1083 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K403-1083 Screening compound: ethyl 2-{2-[(4-butyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-1083
ethyl 2-{2-[(4-butyl-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-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

K403-1083

Molecular Formula

C26H33N5O4S3 (C26 H33 N5 O4 S3)

Compound Name

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

IUPAC name

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

SMILES

CCCCn1c(SC(C)C(Nc2c(C(OCC)=O)c(CCCC3)c3s2)=O)nnc1CNC(c1cccs1)=O

InChI

InChI=1S/C26H33N5O4S3/c1-4-6-13-31-20(15-27-23(33)19-12-9-14-36-19)29-30-26(31)37-16(3)22(32)28-24-21(25(34)35-5-2)17-10-7-8-11-18(17)38-24/h9,12,14,16H,4-8,10-11,13,15H2,1-3H3,(H,27,33)(H,28,32)/t16-/m0/s1

InChI Key

ZZXZJHUJXSHKHY-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04411435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

575.78

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

5.004

Distribution Coefficient, logD

2.703

Water Solubility, LogSw

-4.49

Polar Surface Area

94.730

Acid Dissociation Constant (pKa)

5.10

Base Dissociation Constant (pKb)

0.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

K403-1083 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 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
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Phosphatases

References: we are preparing a list of scientific research reports with K403-1083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-1083?
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What is the minimum amount of K403-1083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-1083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-1083
  • 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 K403-1083 available by request