J031-0172 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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

J031-0172 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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
J031-0172 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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0172
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-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

J031-0172

Molecular Formula

C26H30N4O4S (C26 H30 N4 O4 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-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide

IUPAC name

2-{[5-(34-dihydro-2H-15-benzodioxepin-7-yl)-4-(propan-2-yl)-4H-124-triazol-3-yl]sulfanyl}-N-[(2-methyl-23-dihydro-1-benzofuran-5-yl)methyl]acetamide

SMILES

CC(C)n1c(SCC(NCc(cc2)cc3c2OC(C)C3)=O)nnc1-c(cc1)cc2c1OCCCO2

InChI

InChI=1S/C26H30N4O4S/c1-16(2)30-25(19-6-8-22-23(13-19)33-10-4-9-32-22)28-29-26(30)35-15-24(31)27-14-18-5-7-21-20(12-18)11-17(3)34-21/h5-8,12-13,16-17H,4,9-11,14-15H2,1-3H3,(H,27,31)/t17-/m1/s1

InChI Key

QJEJBQUASKLTGA-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD27220696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.751

Distribution Coefficient, logD

3.751

Water Solubility, LogSw

-3.92

Polar Surface Area

73.343

Acid Dissociation Constant (pKa)

14.29

Base Dissociation Constant (pKb)

3.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.30

J031-0172 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Angiogenesis library (14822 compounds)

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Mechanism of action:
  • PPI modulators
  • Epigenetic
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Targets:
  • Others

References: we are preparing a list of scientific research reports with J031-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0172?
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What is the minimum amount of J031-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0172
  • 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 J031-0172 available by request