J031-1753 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

J031-1753 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
J031-1753 Screening compound: 2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1753
2-{[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic 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

J031-1753

Molecular Formula

C16H17N3O4S (C16 H17 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

OC(CSc1nnc(-c(cc2)cc3c2OCCCO3)n1C1CC1)=O

InChI

InChI=1S/C16H17N3O4S/c20-14(21)9-24-16-18-17-15(19(16)11-3-4-11)10-2-5-12-13(8-10)23-7-1-6-22-12/h2,5,8,11H,1,3-4,6-7,9H2,(H,20,21)

InChI Key

BNEZWHHYEQUQGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

347.39

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

1.578

Distribution Coefficient, logD

-1.714

Water Solubility, LogSw

-2.02

Polar Surface Area

69.686

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

2.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.80

J031-1753 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 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
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-1753 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1753?
Check Price and Availability of J031-1753, 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 J031-1753 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1753
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1753
  • 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 J031-1753 available by request