J031-2300 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide

J031-2300 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide
J031-2300 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2300
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide

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

J031-2300

Molecular Formula

C21H22N4O3S (C21 H22 N4 O3 S)

Compound Name

2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide

IUPAC name

2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}-NN-dimethylacetamide

SMILES

CN(C)C(CSc1nnc(-c(cc2)cc3c2OCCCO3)n1-c1ccccc1)=O

InChI

InChI=1S/C21H22N4O3S/c1-24(2)19(26)14-29-21-23-22-20(25(21)16-7-4-3-5-8-16)15-9-10-17-18(13-15)28-12-6-11-27-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3

InChI Key

BAVLDDKWPQCQKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.269

Distribution Coefficient, logD

2.269

Water Solubility, LogSw

-2.77

Polar Surface Area

56.611

Acid Dissociation Constant (pKa)

19.19

Base Dissociation Constant (pKb)

4.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

J031-2300 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 J031-2300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2300?
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What is the minimum amount of J031-2300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2300
  • 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 J031-2300 available by request