J031-1291 Screening compound: 2-(3-cyano-1H-indol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

J031-1291 Screening compound: 2-(3-cyano-1H-indol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide
J031-1291 Screening compound: 2-(3-cyano-1H-indol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1291
2-(3-cyano-1H-indol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]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

J031-1291

Molecular Formula

C22H21N3O4 (C22 H21 N3 O4)

Compound Name

2-(3-cyano-1H-indol-1-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]acetamide

IUPAC name

2-(3-cyano-1H-indol-1-yl)-N-[(8-methoxy-34-dihydro-2H-15-benzodioxepin-7-yl)methyl]acetamide

SMILES

COc1c(CNC(Cn2c(cccc3)c3c(C#N)c2)=O)cc2OCCCOc2c1

InChI

InChI=1S/C22H21N3O4/c1-27-19-10-21-20(28-7-4-8-29-21)9-15(19)12-24-22(26)14-25-13-16(11-23)17-5-2-3-6-18(17)25/h2-3,5-6,9-10,13H,4,7-8,12,14H2,1H3,(H,24,26)

InChI Key

IFNPVDOOMDYBBL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.218

Distribution Coefficient, logD

2.218

Water Solubility, LogSw

-2.94

Polar Surface Area

67.283

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

-0.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

J031-1291 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1291?
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What is the minimum amount of J031-1291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1291
  • 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 J031-1291 available by request