J031-0181 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide

J031-0181 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
J031-0181 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0181
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide

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

J031-0181

Molecular Formula

C22H24N4O3S (C22 H24 N4 O3 S)

Compound Name

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

IUPAC name

2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-124-triazol-3-yl]sulfanyl}-N-phenylacetamide

SMILES

CC(C)n1c(SCC(Nc2ccccc2)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C22H24N4O3S/c1-15(2)26-21(16-9-10-18-19(13-16)29-12-6-11-28-18)24-25-22(26)30-14-20(27)23-17-7-4-3-5-8-17/h3-5,7-10,13,15H,6,11-12,14H2,1-2H3,(H,23,27)

InChI Key

BZHDMYGRMJKKRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.429

Distribution Coefficient, logD

3.429

Water Solubility, LogSw

-3.85

Polar Surface Area

64.620

Acid Dissociation Constant (pKa)

12.80

Base Dissociation Constant (pKb)

4.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

J031-0181 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0181?
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What is the minimum amount of J031-0181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0181
  • 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 J031-0181 available by request