J031-2270 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide

J031-2270 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide
J031-2270 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2270
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)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

J031-2270

Molecular Formula

C24H26N4O3S (C24 H26 N4 O3 S)

Compound Name

2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide

IUPAC name

2-{[4-cyclopropyl-5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4H-124-triazol-3-yl]sulfanyl}-N-[(4-methylphenyl)methyl]acetamide

SMILES

Cc1ccc(CNC(CSc2nnc(-c(cc3)cc4c3OCCCO4)n2C2CC2)=O)cc1

InChI

InChI=1S/C24H26N4O3S/c1-16-3-5-17(6-4-16)14-25-22(29)15-32-24-27-26-23(28(24)19-8-9-19)18-7-10-20-21(13-18)31-12-2-11-30-20/h3-7,10,13,19H,2,8-9,11-12,14-15H2,1H3,(H,25,29)

InChI Key

KNQFPCPOVQKUEV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221282

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.594

Distribution Coefficient, logD

3.594

Water Solubility, LogSw

-3.73

Polar Surface Area

65.502

Acid Dissociation Constant (pKa)

13.29

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

J031-2270 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 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
  • Cancer
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 J031-2270 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2270?
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What is the minimum amount of J031-2270 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2270
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2270
  • 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 J031-2270 available by request