J031-0493 Screening compound: 8-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

J031-0493 Screening compound: 8-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
J031-0493 Screening compound: 8-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0493
8-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-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

J031-0493

Molecular Formula

C21H23NO4 (C21 H23 NO4)

Compound Name

8-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

IUPAC name

8-methyl-N-[(2-methyl-23-dihydro-1-benzofuran-5-yl)methyl]-34-dihydro-2H-15-benzodioxepine-7-carboxamide

SMILES

CC(C1)Oc2c1cc(CNC(c1c(C)cc3OCCCOc3c1)=O)cc2

InChI

InChI=1S/C21H23NO4/c1-13-8-19-20(25-7-3-6-24-19)11-17(13)21(23)22-12-15-4-5-18-16(10-15)9-14(2)26-18/h4-5,8,10-11,14H,3,6-7,9,12H2,1-2H3,(H,22,23)/t14-/m1/s1

InChI Key

IHYBVAOIIDMXRR-CQSZACIVSA-N

MDL Number (MFCD)

MFCD27220748

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.290

Distribution Coefficient, logD

3.290

Water Solubility, LogSw

-3.42

Polar Surface Area

48.208

Acid Dissociation Constant (pKa)

13.08

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

J031-0493 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiparasite Library (23996 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0493?
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What is the minimum amount of J031-0493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0493
  • 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 J031-0493 available by request