J031-2307 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid

J031-2307 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid
J031-2307 Screening compound: 2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-2307
2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}propanoic acid

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

J031-2307

Molecular Formula

C20H19N3O4S (C20 H19 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C(O)=O)Sc1nnc(-c(cc2)cc3c2OCCCO3)n1-c1ccccc1

InChI

InChI=1S/C20H19N3O4S/c1-13(19(24)25)28-20-22-21-18(23(20)15-6-3-2-4-7-15)14-8-9-16-17(12-14)27-11-5-10-26-16/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,25)/t13-/m0/s1

InChI Key

CPQXLUBKKNNBHU-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD27221300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.762

Distribution Coefficient, logD

-0.293

Water Solubility, LogSw

-3.25

Polar Surface Area

69.546

Acid Dissociation Constant (pKa)

4.35

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

J031-2307 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
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 J031-2307 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-2307?
Check Price and Availability of J031-2307, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J031-2307 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-2307
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-2307
  • 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 J031-2307 available by request