J031-1557 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{3-[2-oxo-2-(pyrrolidin-1-yl)acetyl]-1H-indol-1-yl}acetamide

J031-1557 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{3-[2-oxo-2-(pyrrolidin-1-yl)acetyl]-1H-indol-1-yl}acetamide
J031-1557 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{3-[2-oxo-2-(pyrrolidin-1-yl)acetyl]-1H-indol-1-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1557
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-{3-[2-oxo-2-(pyrrolidin-1-yl)acetyl]-1H-indol-1-yl}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

J031-1557

Molecular Formula

C26H27N3O5 (C26 H27 N3 O5)

Compound Name

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

IUPAC name

N-[(34-dihydro-2H-15-benzodioxepin-7-yl)methyl]-2-{3-[2-oxo-2-(pyrrolidin-1-yl)acetyl]-1H-indol-1-yl}acetamide

SMILES

O=C(Cn1c(cccc2)c2c(C(C(N2CCCC2)=O)=O)c1)NCc(cc1)cc2c1OCCCO2

InChI

InChI=1S/C26H27N3O5/c30-24(27-15-18-8-9-22-23(14-18)34-13-5-12-33-22)17-29-16-20(19-6-1-2-7-21(19)29)25(31)26(32)28-10-3-4-11-28/h1-2,6-9,14,16H,3-5,10-13,15,17H2,(H,27,30)

InChI Key

ORBBWEDPBRLVAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221022

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.308

Distribution Coefficient, logD

2.308

Water Solubility, LogSw

-3.02

Polar Surface Area

73.349

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

J031-1557 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

MCL1 Targeted Library (12200 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
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1557?
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What is the minimum amount of J031-1557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1557
  • 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 J031-1557 available by request