J031-0439 Screening compound: N-(3-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

J031-0439 Screening compound: N-(3-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
J031-0439 Screening compound: N-(3-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0439
N-(3-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

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

J031-0439

Molecular Formula

C17H17NO3 (C17 H17 NO3)

Compound Name

N-(3-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

IUPAC name

N-(3-methylphenyl)-34-dihydro-2H-15-benzodioxepine-7-carboxamide

SMILES

Cc1cccc(NC(c(cc2)cc3c2OCCCO3)=O)c1

InChI

InChI=1S/C17H17NO3/c1-12-4-2-5-14(10-12)18-17(19)13-6-7-15-16(11-13)21-9-3-8-20-15/h2,4-7,10-11H,3,8-9H2,1H3,(H,18,19)

InChI Key

GMXBQFGMKIVXTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10197595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

283.33

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.912

Distribution Coefficient, logD

2.912

Water Solubility, LogSw

-3.17

Polar Surface Area

39.484

Acid Dissociation Constant (pKa)

12.30

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

J031-0439 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Fragments Library (11262 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
Structure:
  • Fragments
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with J031-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0439?
Check Price and Availability of J031-0439, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J031-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0439
  • 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 J031-0439 available by request