J031-1479 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

J031-1479 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
J031-1479 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1479
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{[5-(1H-indol-3-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}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

J031-1479

Molecular Formula

C23H23N5O3S (C23 H23 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCC(NCc(cc2)cc3c2OCCCO3)=O)nnc1-c1c[nH]c2c1cccc2

InChI

InChI=1S/C23H23N5O3S/c1-28-22(17-13-24-18-6-3-2-5-16(17)18)26-27-23(28)32-14-21(29)25-12-15-7-8-19-20(11-15)31-10-4-9-30-19/h2-3,5-8,11,13,24H,4,9-10,12,14H2,1H3,(H,25,29)

InChI Key

BJJWEMJZJSWRGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.53

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

2.548

Distribution Coefficient, logD

2.548

Water Solubility, LogSw

-3.02

Polar Surface Area

75.547

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

1.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

J031-1479 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

GPCR Targeted Library (31838 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1479 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1479?
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What is the minimum amount of J031-1479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1479
  • 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 J031-1479 available by request