J031-2030 Screening compound: 2-{[5-(5-chloro-1H-indol-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

J031-2030 Screening compound: 2-{[5-(5-chloro-1H-indol-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
J031-2030 Screening compound: 2-{[5-(5-chloro-1H-indol-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2030
2-{[5-(5-chloro-1H-indol-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

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

J031-2030

Molecular Formula

C23H22ClN5O3S (C23 H22 ClN5 O3 S)

Compound Name

2-{[5-(5-chloro-1H-indol-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

IUPAC name

2-{[5-(5-chloro-1H-indol-2-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-N-[(34-dihydro-2H-15-benzodioxepin-7-yl)methyl]acetamide

SMILES

Cn1c(SCC(NCc(cc2)cc3c2OCCCO3)=O)nnc1-c1cc(cc(cc2)Cl)c2[nH]1

InChI

InChI=1S/C23H22ClN5O3S/c1-29-22(18-11-15-10-16(24)4-5-17(15)26-18)27-28-23(29)33-13-21(30)25-12-14-3-6-19-20(9-14)32-8-2-7-31-19/h3-6,9-11,26H,2,7-8,12-13H2,1H3,(H,25,30)

InChI Key

NEXVLPABXOMHDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221194

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.98

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.512

Distribution Coefficient, logD

3.512

Water Solubility, LogSw

-3.96

Polar Surface Area

75.026

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

2.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

J031-2030 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-2030 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2030?
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What is the minimum amount of J031-2030 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2030
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2030
  • 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 J031-2030 available by request