J031-2141 Screening compound: N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

J031-2141 Screening compound: N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
J031-2141 Screening compound: N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2141
N-[(4-chlorophenyl)methyl]-2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}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

J031-2141

Molecular Formula

C23H23ClN4O3S (C23 H23 ClN4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(-c(cc2)cc3c2OCCCO3)n1C1CC1)NCc(cc1)ccc1Cl

InChI

InChI=1S/C23H23ClN4O3S/c24-17-5-2-15(3-6-17)13-25-21(29)14-32-23-27-26-22(28(23)18-7-8-18)16-4-9-19-20(12-16)31-11-1-10-30-19/h2-6,9,12,18H,1,7-8,10-11,13-14H2,(H,25,29)

InChI Key

HVFZIIGEOJQIJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221212

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.98

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

3.765

Distribution Coefficient, logD

3.765

Water Solubility, LogSw

-4.41

Polar Surface Area

65.502

Acid Dissociation Constant (pKa)

12.87

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

J031-2141 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Angiogenesis library (14822 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
  • 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 J031-2141 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2141?
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What is the minimum amount of J031-2141 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2141
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2141
  • 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 J031-2141 available by request