J031-1110 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide

J031-1110 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
J031-1110 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1110
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide

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

J031-1110

Molecular Formula

C20H18N2O4 (C20 H18 N2 O4)

Compound Name

N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide

IUPAC name

N-[(34-dihydro-2H-15-benzodioxepin-7-yl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide

SMILES

O=C(C(NCc(cc1)cc2c1OCCCO2)=O)c1c[nH]c2c1cccc2

InChI

InChI=1S/C20H18N2O4/c23-19(15-12-21-16-5-2-1-4-14(15)16)20(24)22-11-13-6-7-17-18(10-13)26-9-3-8-25-17/h1-2,4-7,10,12,21H,3,8-9,11H2,(H,22,24)

InChI Key

KUPWMGVTUZWGCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220871

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.398

Distribution Coefficient, logD

2.398

Water Solubility, LogSw

-3.04

Polar Surface Area

64.415

Acid Dissociation Constant (pKa)

12.46

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

J031-1110 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Antibacterial Compounds Library (13827 compounds)

Covalent Inhibitors Library (7986 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • 3D
  • Fragments
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1110?
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What is the minimum amount of J031-1110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1110
  • 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 J031-1110 available by request