J031-1587 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-({4-methyl-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

J031-1587 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-({4-methyl-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
J031-1587 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-({4-methyl-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1587
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-({4-methyl-5-[(thiophen-2-yl)methyl]-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

J031-1587

Molecular Formula

C20H22N4O3S2 (C20 H22 N4 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCC(NCc(cc2)cc3c2OCCCO3)=O)nnc1Cc1cccs1

InChI

InChI=1S/C20H22N4O3S2/c1-24-18(11-15-4-2-9-28-15)22-23-20(24)29-13-19(25)21-12-14-5-6-16-17(10-14)27-8-3-7-26-16/h2,4-6,9-10H,3,7-8,11-13H2,1H3,(H,21,25)

InChI Key

CIMXLBHHDWKFJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221027

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.55

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

1.656

Distribution Coefficient, logD

1.656

Water Solubility, LogSw

-2.44

Polar Surface Area

67.671

Acid Dissociation Constant (pKa)

14.79

Base Dissociation Constant (pKb)

2.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

J031-1587 in Drug Discovery

Included in Screening Libraries

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

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 J031-1587 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1587?
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What is the minimum amount of J031-1587 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1587
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1587
  • 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 J031-1587 available by request